4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile

C24H27BrN4O — CID 118548108

IUPAC4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile
SMILESCOc1cc(CCCN(Cc2cncn2C)c2cc(C)c(C#N)c(C)c2)ccc1Br
InChIInChI=1S/C24H27BrN4O/c1-17-10-20(11-18(2)22(17)13-26)29(15-21-14-27-16-28(21)3)9-5-6-19-7-8-23(25)24(12-19)30-4/h7-8,10-12,14,16H,5-6,9,15H2,1-4H3
InChIKeyHFCYUHQIEDYSSP-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.32
Rot. Bonds8

About 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile

4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile (PubChem CID 118548108) has the molecular formula C24H27BrN4O and a molecular weight of 467.41 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile
PubChem CID118548108
Molecular FormulaC24H27BrN4O
Molecular Weight467.41 g/mol
Exact Mass466.14
IUPAC Name4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile
SMILESCOc1cc(CCCN(Cc2cncn2C)c2cc(C)c(C#N)c(C)c2)ccc1Br
InChIInChI=1S/C24H27BrN4O/c1-17-10-20(11-18(2)22(17)13-26)29(15-21-14-27-16-28(21)3)9-5-6-19-7-8-23(25)24(12-19)30-4/h7-8,10-12,14,16H,5-6,9,15H2,1-4H3
InChIKeyHFCYUHQIEDYSSP-UHFFFAOYSA-N
XLogP5.32
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile (CID 118548108) is 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile is COc1cc(CCCN(Cc2cncn2C)c2cc(C)c(C#N)c(C)c2)ccc1Br.
What is the InChIKey of 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile?
The InChIKey is HFCYUHQIEDYSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O/c1-17-10-20(11-18(2)22(17)13-26)29(15-21-14-27-16-28(21)3)9-5-6-19-7-8-23(25)24(12-19)30-4/h7-8,10-12,14,16H,5-6,9,15H2,1-4H3.
What are the key properties of 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile?
4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile has a molecular weight of 467.41 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-methoxyphenyl)propyl-[(3-methylimidazol-4-yl)methyl]amino]-2,6-dimethylbenzonitrile is sourced from PubChem (CID 118548108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).