(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H20Cl2N4 — CID 94380235

About (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 94380235) has the molecular formula C21H20Cl2N4 and a molecular weight of 399.33 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 94380235
• Molecular Formula: C21H20Cl2N4
• Molecular Weight: 399.33 g/mol
• Exact Mass: 398.11
• IUPAC Name: (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1ccc2nc(/C(C#N)=C/c3ccc(N(CCCl)CCCl)cc3)[nH]c2c1
• InChI: InChI=1S/C21H20Cl2N4/c1-15-2-7-19-20(12-15)26-21(25-19)17(14-24)13-16-3-5-18(6-4-16)27(10-8-22)11-9-23/h2-7,12-13H,8-11H2,1H3,(H,25,26)/b17-13+
• InChIKey: DBPVXNBURDYVRA-GHRIWEEISA-N
• XLogP: 5.22
• TPSA: 55.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.33
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 94380235) is (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3ccc(N(CCCl)CCCl)cc3)[nH]c2c1.

What is the InChIKey of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is DBPVXNBURDYVRA-GHRIWEEISA-N. The full InChI is InChI=1S/C21H20Cl2N4/c1-15-2-7-19-20(12-15)26-21(25-19)17(14-24)13-16-3-5-18(6-4-16)27(10-8-22)11-9-23/h2-7,12-13H,8-11H2,1H3,(H,25,26)/b17-13+.

What are the key properties of (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 399.33 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 94380235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).