N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide

C25H30N2O2 — CID 100745418

IUPACN-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)c(C#N)c1
InChIInChI=1S/C25H30N2O2/c1-3-4-15-29-22-11-12-23(20(17-22)18-26)27-24(28)25(13-6-5-7-14-25)21-10-8-9-19(2)16-21/h8-12,16-17H,3-7,13-15H2,1-2H3,(H,27,28)
InChIKeyKOPABHGYTVALOV-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.89
Rot. Bonds7

About N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide

N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 100745418) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
PubChem CID100745418
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC NameN-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)c(C#N)c1
InChIInChI=1S/C25H30N2O2/c1-3-4-15-29-22-11-12-23(20(17-22)18-26)27-24(28)25(13-6-5-7-14-25)21-10-8-9-19(2)16-21/h8-12,16-17H,3-7,13-15H2,1-2H3,(H,27,28)
InChIKeyKOPABHGYTVALOV-UHFFFAOYSA-N
XLogP5.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745430
N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748457
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100750267
N-(4-butoxy-3,5-dimethylphenyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100661062
N-(6-butoxy-3-pyridinyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100770743
N-(4-butoxy-3-cyanophenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748445
1-(3-methylphenyl)-N-(4-propoxynaphthalen-1-yl)cyclopentane-1-carboxamide
CID 100720091
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(3-methylphenyl)cyclopentane-1-carboxamide
CID 100769468
4-(4-chlorophenyl)-N-(2-cyano-4-propoxyphenyl)oxane-4-carboxamide
CID 100749727

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide (CID 100745418) is N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide is CCCCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)c(C#N)c1.
What is the InChIKey of N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is KOPABHGYTVALOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-4-15-29-22-11-12-23(20(17-22)18-26)27-24(28)25(13-6-5-7-14-25)21-10-8-9-19(2)16-21/h8-12,16-17H,3-7,13-15H2,1-2H3,(H,27,28).
What are the key properties of N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide?
N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100745418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).