N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C19H28N2O — CID 123599985

IUPACN-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(C(=O)NC2=CC=C(CC#N)CC2)C1
InChIInChI=1S/C19H28N2O/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20/h5,7,13-14,17-18H,4,6,8-10,12H2,1-3H3,(H,21,22)
InChIKeyAHPSYOLIYFIUGZ-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.33
Rot. Bonds4

About N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 123599985) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID123599985
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC NameN-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(C(=O)NC2=CC=C(CC#N)CC2)C1
InChIInChI=1S/C19H28N2O/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20/h5,7,13-14,17-18H,4,6,8-10,12H2,1-3H3,(H,21,22)
InChIKeyAHPSYOLIYFIUGZ-UHFFFAOYSA-N
XLogP4.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;2-(4-iodophenyl)acetonitrile;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride;(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 159062804
N-(4-acetylphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079948
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
trans-(1R,5R)-5-methyl-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 67477177
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
N-(3-hydroxy-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 50906370
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
N-[4-(4-amino-4-oxobutyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 53345814
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66761959
5-methyl-2-propan-2-yl-N-(4-pyrazol-1-ylphenyl)cyclohexane-1-carboxamide
CID 59861681

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 123599985) is N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC1CCC(C(C)C)C(C(=O)NC2=CC=C(CC#N)CC2)C1.
What is the InChIKey of N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is AHPSYOLIYFIUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20/h5,7,13-14,17-18H,4,6,8-10,12H2,1-3H3,(H,21,22).
What are the key properties of N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 300.45 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)cyclohexa-1,3-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 123599985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).