4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide

C31H38N4O3 — CID 123152493

About 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide

4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide (PubChem CID 123152493) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide.

Molecular Properties

• Compound Name: 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide
• PubChem CID: 123152493
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)C=CC(C)(C)N
• InChI: InChI=1S/C31H38N4O3/c1-31(2,32)18-17-28(36)34(4)27(21-23-15-16-24-13-9-10-14-25(24)19-23)30(38)35(5)26(29(37)33-3)20-22-11-7-6-8-12-22/h6-19,26-27H,20-21,32H2,1-5H3,(H,33,37)
• InChIKey: AMXWWBBPJFAGHN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide?

The IUPAC name of 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide (CID 123152493) is 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide.

What is the SMILES notation for 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide?

The canonical SMILES for 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide is CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)C=CC(C)(C)N.

What is the InChIKey of 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide?

The InChIKey is AMXWWBBPJFAGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-31(2,32)18-17-28(36)34(4)27(21-23-15-16-24-13-9-10-14-25(24)19-23)30(38)35(5)26(29(37)33-3)20-22-11-7-6-8-12-22/h6-19,26-27H,20-21,32H2,1-5H3,(H,33,37).

What are the key properties of 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide?

4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide has a molecular weight of 514.67 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide is sourced from PubChem (CID 123152493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).