3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea

C21H22BrN3O — CID 54434825

IUPAC3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea
SMILESN#Cc1cccc(N(C(=O)Nc2ccc(Br)cc2)C2CCCCCC2)c1
InChIInChI=1S/C21H22BrN3O/c22-17-10-12-18(13-11-17)24-21(26)25(19-7-3-1-2-4-8-19)20-9-5-6-16(14-20)15-23/h5-6,9-14,19H,1-4,7-8H2,(H,24,26)
InChIKeyWJZQNWFGVNFBBM-UHFFFAOYSA-N
MW412.33 g/mol
LogP6.08
Rot. Bonds3

About 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea

3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea (PubChem CID 54434825) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea
PubChem CID54434825
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea
SMILESN#Cc1cccc(N(C(=O)Nc2ccc(Br)cc2)C2CCCCCC2)c1
InChIInChI=1S/C21H22BrN3O/c22-17-10-12-18(13-11-17)24-21(26)25(19-7-3-1-2-4-8-19)20-9-5-6-16(14-20)15-23/h5-6,9-14,19H,1-4,7-8H2,(H,24,26)
InChIKeyWJZQNWFGVNFBBM-UHFFFAOYSA-N
XLogP6.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate
CID 54142143
3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea
CID 158334086
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
N-[4-(3-cyanoanilino)phenyl]cyclohexanecarboxamide
CID 112989923
1-(3-cyanophenyl)-1-(2-cyclohexylethyl)-3-pyridin-3-ylurea
CID 154706334
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
1-[4-(3-cyanophenyl)phenyl]-1-(1-cyclopentylpiperidin-4-yl)-3-(3-methoxyphenyl)urea
CID 11306487
1-[4-(3-cyanoanilino)phenyl]-3-cyclohexylurea
CID 112989973
1-(1-benzylpiperidin-4-yl)-1-(3-cyanophenyl)-3-(2-hydroxyethyl)urea
CID 70086808
3-cyano-N-cyclopentyl-N-cyclopropylbenzamide
CID 110872922
N-(4-bromophenyl)-2-[(3-cyanophenyl)methylamino]acetamide
CID 60919142
N-(4-bromophenyl)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191931

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea?
The IUPAC name of 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea (CID 54434825) is 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea?
The canonical SMILES for 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea is N#Cc1cccc(N(C(=O)Nc2ccc(Br)cc2)C2CCCCCC2)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea?
The InChIKey is WJZQNWFGVNFBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c22-17-10-12-18(13-11-17)24-21(26)25(19-7-3-1-2-4-8-19)20-9-5-6-16(14-20)15-23/h5-6,9-14,19H,1-4,7-8H2,(H,24,26).
What are the key properties of 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea?
3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea has a molecular weight of 412.33 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea is sourced from PubChem (CID 54434825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).