2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide

C30H31N5O — CID 144967320

About 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide

2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide (PubChem CID 144967320) has the molecular formula C30H31N5O and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
• PubChem CID: 144967320
• Molecular Formula: C30H31N5O
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.25
• IUPAC Name: 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide
• SMILES: Cc1cc(N(CCCc2ccc(-c3ccccc3C(N)=O)cc2)Cc2cncn2C)cc(C)c1C#N
• InChI: InChI=1S/C30H31N5O/c1-21-15-25(16-22(2)29(21)17-31)35(19-26-18-33-20-34(26)3)14-6-7-23-10-12-24(13-11-23)27-8-4-5-9-28(27)30(32)36/h4-5,8-13,15-16,18,20H,6-7,14,19H2,1-3H3,(H2,32,36)
• InChIKey: IYXLNBCHVMEFDB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 87.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?

The IUPAC name of 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide (CID 144967320) is 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide.

What is the SMILES notation for 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?

The canonical SMILES for 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide is Cc1cc(N(CCCc2ccc(-c3ccccc3C(N)=O)cc2)Cc2cncn2C)cc(C)c1C#N.

What is the InChIKey of 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?

The InChIKey is IYXLNBCHVMEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O/c1-21-15-25(16-22(2)29(21)17-31)35(19-26-18-33-20-34(26)3)14-6-7-23-10-12-24(13-11-23)27-8-4-5-9-28(27)30(32)36/h4-5,8-13,15-16,18,20H,6-7,14,19H2,1-3H3,(H2,32,36).

What are the key properties of 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide?

2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide has a molecular weight of 477.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-cyano-3,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl]phenyl]benzamide is sourced from PubChem (CID 144967320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).