N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide

C29H36Cl2N6O3 — CID 139702627

About N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide

N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 139702627) has the molecular formula C29H36Cl2N6O3 and a molecular weight of 587.55 g/mol. Its IUPAC name is N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 139702627
• Molecular Formula: C29H36Cl2N6O3
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3cccc(N(CCCl)CCCl)c3)n(C)c2)cc1
• InChI: InChI=1S/C29H36Cl2N6O3/c1-35(2)15-5-8-27(38)32-22-11-9-21(10-12-22)28(39)34-24-19-26(36(3)20-24)29(40)33-23-6-4-7-25(18-23)37(16-13-30)17-14-31/h4,6-7,9-12,18-20H,5,8,13-17H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)
• InChIKey: VCGKFLKOXQZYAU-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 98.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 139702627) is N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3cccc(N(CCCl)CCCl)c3)n(C)c2)cc1.

What is the InChIKey of N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is VCGKFLKOXQZYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O3/c1-35(2)15-5-8-27(38)32-22-11-9-21(10-12-22)28(39)34-24-19-26(36(3)20-24)29(40)33-23-6-4-7-25(18-23)37(16-13-30)17-14-31/h4,6-7,9-12,18-20H,5,8,13-17H2,1-3H3,(H,32,38)(H,33,40)(H,34,39).

What are the key properties of N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide?

N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 587.55 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139702627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).