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

C32H32FN5O3 — CID 23107339

IUPACN-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1
InChIInChI=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+
InChIKeyHTKMQZHWWFMEDZ-KEIPNQJHSA-N
MW553.64 g/mol
LogP4.11
Rot. Bonds9

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 NameN-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide
PubChem CID23107339
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC NameN-[(E)-(3-fluorophenyl)methylideneamino]-3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]naphthalene-2-carboxamide
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CN2CCN(CCO)CC2)c1
InChIInChI=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+
InChIKeyHTKMQZHWWFMEDZ-KEIPNQJHSA-N
XLogP4.11
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).