1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea

C20H22N4O — CID 112989973

IUPAC1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea
SMILESN#Cc1cccc(Nc2ccc(NC(=O)NC3CCCCC3)cc2)c1
InChIInChI=1S/C20H22N4O/c21-14-15-5-4-8-19(13-15)22-17-9-11-18(12-10-17)24-20(25)23-16-6-2-1-3-7-16/h4-5,8-13,16,22H,1-3,6-7H2,(H2,23,24,25)
InChIKeyLTQYUNZQJICOBW-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea

1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea (PubChem CID 112989973) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea
PubChem CID112989973
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea
SMILESN#Cc1cccc(Nc2ccc(NC(=O)NC3CCCCC3)cc2)c1
InChIInChI=1S/C20H22N4O/c21-14-15-5-4-8-19(13-15)22-17-9-11-18(12-10-17)24-20(25)23-16-6-2-1-3-7-16/h4-5,8-13,16,22H,1-3,6-7H2,(H2,23,24,25)
InChIKeyLTQYUNZQJICOBW-UHFFFAOYSA-N
XLogP4.76
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-cyanoanilino)phenyl]cyclohexanecarboxamide
CID 112989923
1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825422
2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 47075796
(2R)-2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 94779767
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
1-cyclohexyl-3-[4-(3,4-difluoroanilino)phenyl]urea
CID 112990296
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705
3-[(3-cyanophenyl)carbamoylamino]cyclobutane-1-carboxamide
CID 154843025
3-(cyclododecylamino)benzonitrile
CID 63422717
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea (CID 112989973) is 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea is N#Cc1cccc(Nc2ccc(NC(=O)NC3CCCCC3)cc2)c1.
What is the InChIKey of 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea?
The InChIKey is LTQYUNZQJICOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-14-15-5-4-8-19(13-15)22-17-9-11-18(12-10-17)24-20(25)23-16-6-2-1-3-7-16/h4-5,8-13,16,22H,1-3,6-7H2,(H2,23,24,25).
What are the key properties of 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea?
1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea has a molecular weight of 334.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea is sourced from PubChem (CID 112989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).