(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one

C25H29Cl2N3O — CID 158970964

About (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one

(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one (PubChem CID 158970964) has the molecular formula C25H29Cl2N3O and a molecular weight of 458.43 g/mol. Its IUPAC name is (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
• PubChem CID: 158970964
• Molecular Formula: C25H29Cl2N3O
• Molecular Weight: 458.43 g/mol
• Exact Mass: 457.17
• IUPAC Name: (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1ccc(CCCc2nc3cc(N(CCCl)CCCl)ccc3n2C)cc1
• InChI: InChI=1S/C25H29Cl2N3O/c1-19(31)6-7-21-10-8-20(9-11-21)4-3-5-25-28-23-18-22(12-13-24(23)29(25)2)30(16-14-26)17-15-27/h6-13,18H,3-5,14-17H2,1-2H3/b7-6+
• InChIKey: JRTLLSPFDPMXNS-VOTSOKGWSA-N
• XLogP: 5.63
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one (CID 158970964) is (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(CCCc2nc3cc(N(CCCl)CCCl)ccc3n2C)cc1.

What is the InChIKey of (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one?

The InChIKey is JRTLLSPFDPMXNS-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H29Cl2N3O/c1-19(31)6-7-21-10-8-20(9-11-21)4-3-5-25-28-23-18-22(12-13-24(23)29(25)2)30(16-14-26)17-15-27/h6-13,18H,3-5,14-17H2,1-2H3/b7-6+.

What are the key properties of (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one?

(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one has a molecular weight of 458.43 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158970964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).