tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine

C64H90ClN7O6 — CID 158530738

IUPACtert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine
SMILESCC(C)(C)OC(=O)NCc1ccc(/C=C\C2CCCCC2)nc1.CC(C)(C)OC(=O)NCc1ccc(C#CC2CCCCC2)nc1.CC(C)(C)OC(=O)NCc1ccc(Cl)cc1.NCc1ccc(/C=C\C2CCCCC2)nc1
InChIInChI=1S/C19H28N2O2.C19H26N2O2.C14H20N2.C12H16ClNO2/c2*1-19(2,3)23-18(22)21-14-16-10-12-17(20-13-16)11-9-15-7-5-4-6-8-15;15-10-13-7-9-14(16-11-13)8-6-12-4-2-1-3-5-12;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h9-13,15H,4-8,14H2,1-3H3,(H,21,22);10,12-13,15H,4-8,14H2,1-3H3,(H,21,22);6-9,11-12H,1-5,10,15H2;4-7H,8H2,1-3H3,(H,14,15)/b11-9-;;8-6-;
InChIKeyHNIIGAVKQVPHDA-RLJXCWMCSA-N
MW1088.92 g/mol
LogP15.24
Rot. Bonds11

About tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine

tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine (PubChem CID 158530738) has the molecular formula C64H90ClN7O6 and a molecular weight of 1088.92 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine
PubChem CID158530738
Molecular FormulaC64H90ClN7O6
Molecular Weight1088.92 g/mol
Exact Mass1087.66
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine
SMILESCC(C)(C)OC(=O)NCc1ccc(/C=C\C2CCCCC2)nc1.CC(C)(C)OC(=O)NCc1ccc(C#CC2CCCCC2)nc1.CC(C)(C)OC(=O)NCc1ccc(Cl)cc1.NCc1ccc(/C=C\C2CCCCC2)nc1
InChIInChI=1S/C19H28N2O2.C19H26N2O2.C14H20N2.C12H16ClNO2/c2*1-19(2,3)23-18(22)21-14-16-10-12-17(20-13-16)11-9-15-7-5-4-6-8-15;15-10-13-7-9-14(16-11-13)8-6-12-4-2-1-3-5-12;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h9-13,15H,4-8,14H2,1-3H3,(H,21,22);10,12-13,15H,4-8,14H2,1-3H3,(H,21,22);6-9,11-12H,1-5,10,15H2;4-7H,8H2,1-3H3,(H,14,15)/b11-9-;;8-6-;
InChIKeyHNIIGAVKQVPHDA-RLJXCWMCSA-N
XLogP15.24
TPSA179.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.92
LogP ≤ 515.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185386
tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
CID 158852789
tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
CID 176653548
ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate
CID 54608952
Tert-butyl4-[(4-{4-[5-(4-chloro-phenyl)-pyridin-2-yl]-but-3-ynyl}-benzyl)-methyl-amino]-piperidin-1-carboxylate
CID 10076055
tert-butyl N-[4-(4-chlorophenyl)-3-pyridin-2-ylbutan-2-yl]carbamate
CID 10215605
tert-butyl N-[[4-[5-chloro-3-(4-chlorophenyl)-1,6-naphthyridin-2-yl]phenyl]methyl]carbamate
CID 58524274
4-[{3-[1-(4-Chloro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-(3,5-dimethyl-pyridin-2-ylmethyl)-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 67272375
Tert-butyl 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[[3-(2-phenylpropyl)-2-pyridinyl]methyl]amino]piperidine-1-carboxylate
CID 68885638
Tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
CID 68886039
tert-butyl ((E)-(R)-3-{4-[5-(4-chlorophenyl)pyridin-2-ylethynyl]phenyl}-1-methylbut-2-enyl)carbamate
CID 86601394
tert-butyl ((E)-(S)-3-{4-[5-(4-chlorophenyl)pyridin-2-ylethynyl]phenyl}-1-methylbut-2-enyl)-carbamate
CID 86601396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine (CID 158530738) is tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine is CC(C)(C)OC(=O)NCc1ccc(/C=C\C2CCCCC2)nc1.CC(C)(C)OC(=O)NCc1ccc(C#CC2CCCCC2)nc1.CC(C)(C)OC(=O)NCc1ccc(Cl)cc1.NCc1ccc(/C=C\C2CCCCC2)nc1.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine?
The InChIKey is HNIIGAVKQVPHDA-RLJXCWMCSA-N. The full InChI is InChI=1S/C19H28N2O2.C19H26N2O2.C14H20N2.C12H16ClNO2/c2*1-19(2,3)23-18(22)21-14-16-10-12-17(20-13-16)11-9-15-7-5-4-6-8-15;15-10-13-7-9-14(16-11-13)8-6-12-4-2-1-3-5-12;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h9-13,15H,4-8,14H2,1-3H3,(H,21,22);10,12-13,15H,4-8,14H2,1-3H3,(H,21,22);6-9,11-12H,1-5,10,15H2;4-7H,8H2,1-3H3,(H,14,15)/b11-9-;;8-6-;.
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine?
tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine has a molecular weight of 1088.92 g/mol, XLogP of 15.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine is sourced from PubChem (CID 158530738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).