N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide

C28H30Cl2N6O2 — CID 71679177

About N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide (PubChem CID 71679177) has the molecular formula C28H30Cl2N6O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide
• PubChem CID: 71679177
• Molecular Formula: C28H30Cl2N6O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide
• SMILES: Cn1c(CC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(N(CCCl)CCCl)ccc21
• InChI: InChI=1S/C28H30Cl2N6O2/c1-35-25-11-10-21(36(14-12-29)15-13-30)16-24(25)33-26(35)17-27(37)32-18-19-6-8-20(9-7-19)28(38)34-23-5-3-2-4-22(23)31/h2-11,16H,12-15,17-18,31H2,1H3,(H,32,37)(H,34,38)
• InChIKey: FSBMBZFNBJHLBM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 105.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide (CID 71679177) is N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide is Cn1c(CC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(N(CCCl)CCCl)ccc21.

What is the InChIKey of N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide?

The InChIKey is FSBMBZFNBJHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2/c1-35-25-11-10-21(36(14-12-29)15-13-30)16-24(25)33-26(35)17-27(37)32-18-19-6-8-20(9-7-19)28(38)34-23-5-3-2-4-22(23)31/h2-11,16H,12-15,17-18,31H2,1H3,(H,32,37)(H,34,38).

What are the key properties of N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide has a molecular weight of 553.49 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[2-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]acetyl]amino]methyl]benzamide is sourced from PubChem (CID 71679177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).