N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide

C32H32FN5O3 — CID 23107339

About N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide

N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide (PubChem CID 23107339) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide
• PubChem CID: 23107339
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide
• SMILES: O=C(Nc1cc2ccccc2cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1
• InChI: InChI=1S/C32H32FN5O3/c33-28-10-4-5-23(18-28)21-34-36-32(41)29-19-25-7-1-2-8-26(25)20-30(29)35-31(40)27-9-3-6-24(17-27)22-38-13-11-37(12-14-38)15-16-39/h1-10,17-21,39H,11-16,22H2,(H,35,40)(H,36,41)/b34-21+
• InChIKey: HTKMQZHWWFMEDZ-KEIPNQJHSA-N
• XLogP: 4.11
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide?

The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide (CID 23107339) is N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide?

The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide is O=C(Nc1cc2ccccc2cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1.

What is the InChIKey of N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide?

The InChIKey is HTKMQZHWWFMEDZ-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H32FN5O3/c33-28-10-4-5-23(18-28)21-34-36-32(41)29-19-25-7-1-2-8-26(25)20-30(29)35-31(40)27-9-3-6-24(17-27)22-38-13-11-37(12-14-38)15-16-39/h1-10,17-21,39H,11-16,22H2,(H,35,40)(H,36,41)/b34-21+.

What are the key properties of N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide?

N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide is sourced from PubChem (CID 23107339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).