2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide

C25H44N4O3 — CID 130462414

About 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide

2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 130462414) has the molecular formula C25H44N4O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 130462414
• Molecular Formula: C25H44N4O3
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.34
• IUPAC Name: 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(N)c1
• InChI: InChI=1S/C25H44N4O3/c1-9-18(5)24(21(10-2)32-8)29(7)22(30)15-27-25(31)23(17(3)4)28(6)16-19-12-11-13-20(26)14-19/h11-14,17-18,21,23-24H,9-10,15-16,26H2,1-8H3,(H,27,31)
• InChIKey: FDDCCYDIAGYLRX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 130462414) is 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide is CCC(C)C(C(CC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(N)c1.

What is the InChIKey of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is FDDCCYDIAGYLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O3/c1-9-18(5)24(21(10-2)32-8)29(7)22(30)15-27-25(31)23(17(3)4)28(6)16-19-12-11-13-20(26)14-19/h11-14,17-18,21,23-24H,9-10,15-16,26H2,1-8H3,(H,27,31).

What are the key properties of 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?

2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 448.65 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-aminophenyl)methyl-methylamino]-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 130462414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).