1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide

C46H70N4O4 — CID 19098678

IUPAC1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide
SMILESC=C(C)C(=O)N1C(C)(C)CC(N(C(=O)c2cccc(C(=O)N(C3CCCCC3)C3CC(C)(C)N(C(=O)C(=C)C)C(C)(C)C3)c2)C2CCCCC2)CC1(C)C
InChIInChI=1S/C46H70N4O4/c1-31(2)39(51)49-43(5,6)27-37(28-44(49,7)8)47(35-22-15-13-16-23-35)41(53)33-20-19-21-34(26-33)42(54)48(36-24-17-14-18-25-36)38-29-45(9,10)50(40(52)32(3)4)46(11,12)30-38/h19-21,26,35-38H,1,3,13-18,22-25,27-30H2,2,4-12H3
InChIKeyVEKCPIBPSQEICS-UHFFFAOYSA-N
MW743.09 g/mol
LogP9.48
Rot. Bonds8

About 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide

1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide (PubChem CID 19098678) has the molecular formula C46H70N4O4 and a molecular weight of 743.09 g/mol. Its IUPAC name is 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide
PubChem CID19098678
Molecular FormulaC46H70N4O4
Molecular Weight743.09 g/mol
Exact Mass742.54
IUPAC Name1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide
SMILESC=C(C)C(=O)N1C(C)(C)CC(N(C(=O)c2cccc(C(=O)N(C3CCCCC3)C3CC(C)(C)N(C(=O)C(=C)C)C(C)(C)C3)c2)C2CCCCC2)CC1(C)C
InChIInChI=1S/C46H70N4O4/c1-31(2)39(51)49-43(5,6)27-37(28-44(49,7)8)47(35-22-15-13-16-23-35)41(53)33-20-19-21-34(26-33)42(54)48(36-24-17-14-18-25-36)38-29-45(9,10)50(40(52)32(3)4)46(11,12)30-38/h19-21,26,35-38H,1,3,13-18,22-25,27-30H2,2,4-12H3
InChIKeyVEKCPIBPSQEICS-UHFFFAOYSA-N
XLogP9.48
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.09
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-cyclohexyl-N-cyclopropyl-3-phosphanylbenzamide
CID 143724449
(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-cyclohexylcarbamic acid
CID 175021017
5-acetamido-1-N,1-N,3-N,3-N-tetracyclohexylbenzene-1,3-dicarboxamide
CID 54104460
3-cyano-N-cyclopentyl-N-cyclopropylbenzamide
CID 110872922
N-[1-[3,5-bis[1-(dicyclohexylamino)ethenyl]phenyl]ethenyl]-N-cyclohexylcyclohexanamine
CID 171722657
3-bromo-N-cyclohexyl-N-methylbenzamide
CID 19166286
3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
N-cyclopentyl-3-hydroxy-N-methylbenzamide
CID 43243153
N-cyclopropyl-3-methyl-N-(oxan-4-yl)benzamide
CID 110873037
N-cyclohexyl-N-cyclopropyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 47789881
N-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90017747
N,N-dicyclohexyl-4-fluorobenzamide
CID 784952

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide (CID 19098678) is 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide is C=C(C)C(=O)N1C(C)(C)CC(N(C(=O)c2cccc(C(=O)N(C3CCCCC3)C3CC(C)(C)N(C(=O)C(=C)C)C(C)(C)C3)c2)C2CCCCC2)CC1(C)C.
What is the InChIKey of 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide?
The InChIKey is VEKCPIBPSQEICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70N4O4/c1-31(2)39(51)49-43(5,6)27-37(28-44(49,7)8)47(35-22-15-13-16-23-35)41(53)33-20-19-21-34(26-33)42(54)48(36-24-17-14-18-25-36)38-29-45(9,10)50(40(52)32(3)4)46(11,12)30-38/h19-21,26,35-38H,1,3,13-18,22-25,27-30H2,2,4-12H3.
What are the key properties of 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide?
1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide has a molecular weight of 743.09 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dicyclohexyl-1-N,3-N-bis[2,2,6,6-tetramethyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 19098678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).