N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide

C25H30N2O2 — CID 100745430

IUPACN-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)c(C#N)c1
InChIInChI=1S/C25H30N2O2/c1-4-19(3)29-22-11-12-23(20(16-22)17-26)27-24(28)25(13-6-5-7-14-25)21-10-8-9-18(2)15-21/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyXQALXVLHLLWJRE-IBGZPJMESA-N
MW390.53 g/mol
LogP5.88
Rot. Bonds6

About N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide

N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 100745430) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
PubChem CID100745430
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC NameN-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide
SMILESCC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)c(C#N)c1
InChIInChI=1S/C25H30N2O2/c1-4-19(3)29-22-11-12-23(20(16-22)17-26)27-24(28)25(13-6-5-7-14-25)21-10-8-9-18(2)15-21/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyXQALXVLHLLWJRE-IBGZPJMESA-N
XLogP5.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butoxy-2-cyanophenyl)-1-(3-methylphenyl)cyclohexane-1-carboxamide
CID 100745418
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100746032
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
N-(2-cyano-4-methoxyphenyl)-4-(3-methylphenyl)oxane-4-carboxamide
CID 100748457
N-(2-cyano-4-propan-2-yloxyphenyl)-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100746020
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763184
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125060739
N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2,2-dimethylpropanamide
CID 100751182

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide (CID 100745430) is N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide is CC[C@H](C)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)c(C#N)c1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is XQALXVLHLLWJRE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N2O2/c1-4-19(3)29-22-11-12-23(20(16-22)17-26)27-24(28)25(13-6-5-7-14-25)21-10-8-9-18(2)15-21/h8-12,15-16,19H,4-7,13-14H2,1-3H3,(H,27,28)/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide?
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-(3-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 100745430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).