N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H30Cl2N4O2 — CID 3383199

About N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3383199) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 3383199
• Molecular Formula: C22H30Cl2N4O2
• Molecular Weight: 453.41 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCCN(Cc1cccn1C)C(=O)CN(C(=O)Nc1cccc(Cl)c1Cl)C(C)C
• InChI: InChI=1S/C22H30Cl2N4O2/c1-5-6-13-27(14-17-9-8-12-26(17)4)20(29)15-28(16(2)3)22(30)25-19-11-7-10-18(23)21(19)24/h7-12,16H,5-6,13-15H2,1-4H3,(H,25,30)
• InChIKey: VTINZUWKYPSOMJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3383199) is N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(Cc1cccn1C)C(=O)CN(C(=O)Nc1cccc(Cl)c1Cl)C(C)C.

What is the InChIKey of N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is VTINZUWKYPSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N4O2/c1-5-6-13-27(14-17-9-8-12-26(17)4)20(29)15-28(16(2)3)22(30)25-19-11-7-10-18(23)21(19)24/h7-12,16H,5-6,13-15H2,1-4H3,(H,25,30).

What are the key properties of N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 453.41 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2,3-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3383199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).