N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide

C24H34ClN3O2 — CID 3944399

About N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 3944399) has the molecular formula C24H34ClN3O2 and a molecular weight of 432.01 g/mol. Its IUPAC name is N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 3944399
• Molecular Formula: C24H34ClN3O2
• Molecular Weight: 432.01 g/mol
• Exact Mass: 431.23
• IUPAC Name: N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)CCl)C(C)C
• InChI: InChI=1S/C24H34ClN3O2/c1-5-6-12-27(24(30)18-28(19(2)3)23(29)15-25)17-22-11-8-13-26(22)16-21-10-7-9-20(4)14-21/h7-11,13-14,19H,5-6,12,15-18H2,1-4H3
• InChIKey: JETPPYIKBAKUQT-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 3944399) is N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(C(=O)CCl)C(C)C.

What is the InChIKey of N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

The InChIKey is JETPPYIKBAKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O2/c1-5-6-12-27(24(30)18-28(19(2)3)23(29)15-25)17-22-11-8-13-26(22)16-21-10-7-9-20(4)14-21/h7-11,13-14,19H,5-6,12,15-18H2,1-4H3.

What are the key properties of N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?

N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 432.01 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 3944399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).