N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide

C28H31Cl2N7O3 — CID 70102125

About N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide

N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide (PubChem CID 70102125) has the molecular formula C28H31Cl2N7O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide
• PubChem CID: 70102125
• Molecular Formula: C28H31Cl2N7O3
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide
• SMILES: Cn1cc(NC(=O)N2CCOCC2)cc1-c1nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)cc2[nH]1
• InChI: InChI=1S/C28H31Cl2N7O3/c1-35-18-21(32-28(39)37-12-14-40-15-13-37)17-25(35)26-33-23-7-2-19(16-24(23)34-26)27(38)31-20-3-5-22(6-4-20)36(10-8-29)11-9-30/h2-7,16-18H,8-15H2,1H3,(H,31,38)(H,32,39)(H,33,34)
• InChIKey: SWRVLORGHLRGIK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 107.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide?

The IUPAC name of N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide (CID 70102125) is N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide is Cn1cc(NC(=O)N2CCOCC2)cc1-c1nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)cc2[nH]1.

What is the InChIKey of N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide?

The InChIKey is SWRVLORGHLRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O3/c1-35-18-21(32-28(39)37-12-14-40-15-13-37)17-25(35)26-33-23-7-2-19(16-24(23)34-26)27(38)31-20-3-5-22(6-4-20)36(10-8-29)11-9-30/h2-7,16-18H,8-15H2,1H3,(H,31,38)(H,32,39)(H,33,34).

What are the key properties of N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide?

N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide has a molecular weight of 584.51 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]morpholine-4-carboxamide is sourced from PubChem (CID 70102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).