N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide

C19H24N2O — CID 136524459

IUPACN-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)(C)c1ccc(C(C#N)NC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C19H24N2O/c1-19(2,3)16-11-9-14(10-12-16)17(13-20)21-18(22)15-7-5-4-6-8-15/h4-5,9-12,15,17H,6-8H2,1-3H3,(H,21,22)
InChIKeyVJIGWAYQHRYWRW-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.02
Rot. Bonds3

About N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide

N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 136524459) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
PubChem CID136524459
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC NameN-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)(C)c1ccc(C(C#N)NC(=O)C2CC=CCC2)cc1
InChIInChI=1S/C19H24N2O/c1-19(2,3)16-11-9-14(10-12-16)17(13-20)21-18(22)15-7-5-4-6-8-15/h4-5,9-12,15,17H,6-8H2,1-3H3,(H,21,22)
InChIKeyVJIGWAYQHRYWRW-UHFFFAOYSA-N
XLogP4.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
CID 95617394
(1S)-N-[(R)-cyano-(2,3-dimethoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 95594162
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
N-[cyano-[4-(dimethylamino)phenyl]methyl]cyclopropanecarboxamide
CID 82117900
N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-2-ethoxyacetamide
CID 95172021
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467873
N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
CID 56803706
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 46485862
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788
methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
CID 95774290

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide (CID 136524459) is N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide is CC(C)(C)c1ccc(C(C#N)NC(=O)C2CC=CCC2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is VJIGWAYQHRYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-19(2,3)16-11-9-14(10-12-16)17(13-20)21-18(22)15-7-5-4-6-8-15/h4-5,9-12,15,17H,6-8H2,1-3H3,(H,21,22).
What are the key properties of N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide?
N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 296.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 136524459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).