1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile

C27H28N2O — CID 23133727

IUPAC1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
SMILESCOc1cccc(C2(C#N)CCC(NCc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C27H28N2O/c1-30-26-9-5-8-24(18-26)27(20-28)16-14-25(15-17-27)29-19-21-10-12-23(13-11-21)22-6-3-2-4-7-22/h2-13,18,25,29H,14-17,19H2,1H3
InChIKeyROWPHCQPKTWEQV-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.86
Rot. Bonds6

About 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile

1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile (PubChem CID 23133727) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
PubChem CID23133727
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile
SMILESCOc1cccc(C2(C#N)CCC(NCc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C27H28N2O/c1-30-26-9-5-8-24(18-26)27(20-28)16-14-25(15-17-27)29-19-21-10-12-23(13-11-21)22-6-3-2-4-7-22/h2-13,18,25,29H,14-17,19H2,1H3
InChIKeyROWPHCQPKTWEQV-UHFFFAOYSA-N
XLogP5.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
N-[1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]methanesulfonamide
CID 23161188
3-[[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]benzenesulfonamide
CID 23133731
1-methoxy-3-[4-[(4-phenylphenyl)methylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene
CID 23160987
1-(3-methoxyphenyl)-4-(piperidin-4-ylamino)cyclohexane-1-carbonitrile;dihydrochloride
CID 23133669
4-(4-benzylpiperazin-1-yl)-1-(3-methoxyphenyl)cyclohexane-1-carbonitrile
CID 23133797
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
1-(3-methoxyphenyl)cyclopentane-1-carbonitrile
CID 15030110
1-[4-(3-methoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169408841
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carbonitrile
CID 115150172
4-[[4-cyano-4-(3-methoxyphenyl)cyclohexyl]amino]benzenesulfonamide
CID 23133806
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile (CID 23133727) is 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile is COc1cccc(C2(C#N)CCC(NCc3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile?
The InChIKey is ROWPHCQPKTWEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-30-26-9-5-8-24(18-26)27(20-28)16-14-25(15-17-27)29-19-21-10-12-23(13-11-21)22-6-3-2-4-7-22/h2-13,18,25,29H,14-17,19H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile?
1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile has a molecular weight of 396.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 23133727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).