N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C128H186N14O11 — CID 158078391

IUPACN-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2CCO)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(C(=O)Nc2cnn(C3CCCNCC3)c2)cc1.CCC(O)CNC(=O)c1ccc(C(C)(C)C)cc1.CN1C2CCC1CC(n1cc(NC(=O)c3ccc(C(C)(C)C)cc3)cn1)C2.COCC1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H30N4O.C20H28N4O.C20H30N2O.2C18H27NO2.C15H21NO2.C15H23NO2/c1-22(2,3)16-7-5-15(6-8-16)21(27)24-17-13-23-26(14-17)20-11-18-9-10-19(12-20)25(18)4;1-20(2,3)16-8-6-15(7-9-16)19(25)23-17-13-22-24(14-17)18-5-4-11-21-12-10-18;1-20(2,3)17-8-6-16(7-9-17)19(23)22-14-10-18(11-15-22)21-12-4-5-13-21;1-18(2,3)16-9-7-15(8-10-16)17(20)19-11-5-6-14(12-19)13-21-4;1-18(2,3)15-9-7-14(8-10-15)17(21)19-12-5-4-6-16(19)11-13-20;1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-5-13(17)10-16-14(18)11-6-8-12(9-7-11)15(2,3)4/h5-8,13-14,18-20H,9-12H2,1-4H3,(H,24,27);6-9,13-14,18,21H,4-5,10-12H2,1-3H3,(H,23,25);6-9,18H,4-5,10-15H2,1-3H3;7-10,14H,5-6,11-13H2,1-4H3;7-10,16,20H,4-6,11-13H2,1-3H3;4-7H,8-11H2,1-3H3;6-9,13,17H,5,10H2,1-4H3,(H,16,18)
InChIKeyFMQMWENOWSKTKB-UHFFFAOYSA-N
MW2096.98 g/mol
LogP23.45
Rot. Bonds19

About N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 158078391) has the molecular formula C128H186N14O11 and a molecular weight of 2096.98 g/mol. Its IUPAC name is N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound NameN-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID158078391
Molecular FormulaC128H186N14O11
Molecular Weight2096.98 g/mol
Exact Mass2095.44
IUPAC NameN-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2CCO)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(C(=O)Nc2cnn(C3CCCNCC3)c2)cc1.CCC(O)CNC(=O)c1ccc(C(C)(C)C)cc1.CN1C2CCC1CC(n1cc(NC(=O)c3ccc(C(C)(C)C)cc3)cn1)C2.COCC1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C22H30N4O.C20H28N4O.C20H30N2O.2C18H27NO2.C15H21NO2.C15H23NO2/c1-22(2,3)16-7-5-15(6-8-16)21(27)24-17-13-23-26(14-17)20-11-18-9-10-19(12-20)25(18)4;1-20(2,3)16-8-6-15(7-9-16)19(25)23-17-13-22-24(14-17)18-5-4-11-21-12-10-18;1-20(2,3)17-8-6-16(7-9-17)19(23)22-14-10-18(11-15-22)21-12-4-5-13-21;1-18(2,3)16-9-7-15(8-10-16)17(20)19-11-5-6-14(12-19)13-21-4;1-18(2,3)15-9-7-14(8-10-15)17(21)19-12-5-4-6-16(19)11-13-20;1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-5-13(17)10-16-14(18)11-6-8-12(9-7-11)15(2,3)4/h5-8,13-14,18-20H,9-12H2,1-4H3,(H,24,27);6-9,13-14,18,21H,4-5,10-12H2,1-3H3,(H,23,25);6-9,18H,4-5,10-15H2,1-3H3;7-10,14H,5-6,11-13H2,1-4H3;7-10,16,20H,4-6,11-13H2,1-3H3;4-7H,8-11H2,1-3H3;6-9,13,17H,5,10H2,1-4H3,(H,16,18)
InChIKeyFMQMWENOWSKTKB-UHFFFAOYSA-N
XLogP23.45
TPSA281.61 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002096.98
LogP ≤ 523.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 158078391) is N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCCC2CCO)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(C(=O)Nc2cnn(C3CCCNCC3)c2)cc1.CCC(O)CNC(=O)c1ccc(C(C)(C)C)cc1.CN1C2CCC1CC(n1cc(NC(=O)c3ccc(C(C)(C)C)cc3)cn1)C2.COCC1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FMQMWENOWSKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.C20H28N4O.C20H30N2O.2C18H27NO2.C15H21NO2.C15H23NO2/c1-22(2,3)16-7-5-15(6-8-16)21(27)24-17-13-23-26(14-17)20-11-18-9-10-19(12-20)25(18)4;1-20(2,3)16-8-6-15(7-9-16)19(25)23-17-13-22-24(14-17)18-5-4-11-21-12-10-18;1-20(2,3)17-8-6-16(7-9-17)19(23)22-14-10-18(11-15-22)21-12-4-5-13-21;1-18(2,3)16-9-7-15(8-10-16)17(20)19-11-5-6-14(12-19)13-21-4;1-18(2,3)15-9-7-14(8-10-15)17(21)19-12-5-4-6-16(19)11-13-20;1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-5-13(17)10-16-14(18)11-6-8-12(9-7-11)15(2,3)4/h5-8,13-14,18-20H,9-12H2,1-4H3,(H,24,27);6-9,13-14,18,21H,4-5,10-12H2,1-3H3,(H,23,25);6-9,18H,4-5,10-15H2,1-3H3;7-10,14H,5-6,11-13H2,1-4H3;7-10,16,20H,4-6,11-13H2,1-3H3;4-7H,8-11H2,1-3H3;6-9,13,17H,5,10H2,1-4H3,(H,16,18).
What are the key properties of N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 2096.98 g/mol, XLogP of 23.45, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-4-yl)pyrazol-4-yl]-4-tert-butylbenzamide;4-tert-butyl-N-(2-hydroxybutyl)benzamide;4-tert-butyl-N-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]benzamide;(4-tert-butylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 158078391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).