N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide

C24H29Cl2N3O6 — CID 132732742

About N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide (PubChem CID 132732742) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
• PubChem CID: 132732742
• Molecular Formula: C24H29Cl2N3O6
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C24H29Cl2N3O6/c1-5-15(3)27-24(31)20(6-2)28(13-16-7-8-17(25)11-19(16)26)23(30)14-35-18-9-10-21(29(32)33)22(12-18)34-4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,27,31)
• InChIKey: MNGXZVNXPFGXFM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?

The IUPAC name of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide (CID 132732742) is N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide.

What is the SMILES notation for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?

The canonical SMILES for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.

What is the InChIKey of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?

The InChIKey is MNGXZVNXPFGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-5-15(3)27-24(31)20(6-2)28(13-16-7-8-17(25)11-19(16)26)23(30)14-35-18-9-10-21(29(32)33)22(12-18)34-4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,27,31).

What are the key properties of N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide?

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide has a molecular weight of 526.42 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 132732742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).