N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

C22H27Cl3N6O3 — CID 159253710

About N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 159253710) has the molecular formula C22H27Cl3N6O3 and a molecular weight of 529.86 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 159253710
• Molecular Formula: C22H27Cl3N6O3
• Molecular Weight: 529.86 g/mol
• Exact Mass: 528.12
• IUPAC Name: N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc3cc(N(CCCl)CCCl)ccc3o2)cn1C
• InChI: InChI=1S/C22H26Cl2N6O3.ClH/c1-29-13-15(12-17(29)21(31)27-7-4-20(25)26)28-22(32)19-11-14-10-16(2-3-18(14)33-19)30(8-5-23)9-6-24;/h2-3,10-13H,4-9H2,1H3,(H3,25,26)(H,27,31)(H,28,32);1H
• InChIKey: LTILWOVRHPZMRX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.86
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 159253710) is N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc3cc(N(CCCl)CCCl)ccc3o2)cn1C.

What is the InChIKey of N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is LTILWOVRHPZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O3.ClH/c1-29-13-15(12-17(29)21(31)27-7-4-20(25)26)28-22(32)19-11-14-10-16(2-3-18(14)33-19)30(8-5-23)9-6-24;/h2-3,10-13H,4-9H2,1H3,(H3,25,26)(H,27,31)(H,28,32);1H.

What are the key properties of N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 529.86 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 159253710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).