1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea

C31H34N4O2 — CID 11306487

IUPAC1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C31H34N4O2/c1-37-30-11-5-8-26(21-30)33-31(36)35(29-16-18-34(19-17-29)27-9-2-3-10-27)28-14-12-24(13-15-28)25-7-4-6-23(20-25)22-32/h4-8,11-15,20-21,27,29H,2-3,9-10,16-19H2,1H3,(H,33,36)
InChIKeyRBIGRMCAQTZPPB-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.68
Rot. Bonds6

About 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea

1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea (PubChem CID 11306487) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea
PubChem CID11306487
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C31H34N4O2/c1-37-30-11-5-8-26(21-30)33-31(36)35(29-16-18-34(19-17-29)27-9-2-3-10-27)28-14-12-24(13-15-28)25-7-4-6-23(20-25)22-32/h4-8,11-15,20-21,27,29H,2-3,9-10,16-19H2,1H3,(H,33,36)
InChIKeyRBIGRMCAQTZPPB-UHFFFAOYSA-N
XLogP6.68
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-cyanophenyl)phenyl]-1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11786476
3-[4-[(1-cyclopentylpiperidin-4-yl)methyl-prop-1-en-2-ylamino]phenyl]benzonitrile
CID 142154628
3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
CID 29022201
1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 154071699
(2R)-N-(3-cyanophenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057843
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea
CID 54434825
3-(3-methoxyphenyl)benzonitrile
CID 4189594
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
3-[3-(3-methoxyphenyl)phenyl]-1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 97277934
4-(3-cyanophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea (CID 11306487) is 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CCN(C3CCCC3)CC2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is RBIGRMCAQTZPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-37-30-11-5-8-26(21-30)33-31(36)35(29-16-18-34(19-17-29)27-9-2-3-10-27)28-14-12-24(13-15-28)25-7-4-6-23(20-25)22-32/h4-8,11-15,20-21,27,29H,2-3,9-10,16-19H2,1H3,(H,33,36).
What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea?
1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 494.64 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11306487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).