[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate

C39H37N3O4 — CID 145264436

About [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate

[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate (PubChem CID 145264436) has the molecular formula C39H37N3O4 and a molecular weight of 611.74 g/mol. Its IUPAC name is [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate
• PubChem CID: 145264436
• Molecular Formula: C39H37N3O4
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.28
• IUPAC Name: [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate
• SMILES: CC(=O)O/N=C(/C)c1cc(/C(C)=N/OC(C)=O)cc(N(c2cccc(CCCc3ccccc3)c2)c2cccc3ccccc23)c1
• InChI: InChI=1S/C39H37N3O4/c1-27(40-45-29(3)43)34-24-35(28(2)41-46-30(4)44)26-37(25-34)42(39-22-12-19-33-18-8-9-21-38(33)39)36-20-11-17-32(23-36)16-10-15-31-13-6-5-7-14-31/h5-9,11-14,17-26H,10,15-16H2,1-4H3/b40-27-,41-28+
• InChIKey: YMVIXNJMCIMVLJ-CERJPIRZSA-N
• XLogP: 9.06
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate?

The IUPAC name of [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate (CID 145264436) is [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate.

What is the SMILES notation for [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate?

The canonical SMILES for [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1cc(/C(C)=N/OC(C)=O)cc(N(c2cccc(CCCc3ccccc3)c2)c2cccc3ccccc23)c1.

What is the InChIKey of [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate?

The InChIKey is YMVIXNJMCIMVLJ-CERJPIRZSA-N. The full InChI is InChI=1S/C39H37N3O4/c1-27(40-45-29(3)43)34-24-35(28(2)41-46-30(4)44)26-37(25-34)42(39-22-12-19-33-18-8-9-21-38(33)39)36-20-11-17-32(23-36)16-10-15-31-13-6-5-7-14-31/h5-9,11-14,17-26H,10,15-16H2,1-4H3/b40-27-,41-28+.

What are the key properties of [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate?

[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate has a molecular weight of 611.74 g/mol, XLogP of 9.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 145264436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).