[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate

C44H38N4O6 — CID 145264444

IUPAC[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)c1cccc(N(c2ccc(/C(=N\OC(C)=O)c3ccccc3)c(C(=O)N(C)CCO)c2)c2cccc3ccccc23)c1
InChIInChI=1S/C44H38N4O6/c1-30(50)53-45-42(33-15-6-4-7-16-33)35-20-12-21-36(28-35)48(41-23-13-19-32-14-10-11-22-38(32)41)37-24-25-39(40(29-37)44(52)47(3)26-27-49)43(46-54-31(2)51)34-17-8-5-9-18-34/h4-25,28-29,49H,26-27H2,1-3H3/b45-42-,46-43-
InChIKeyAZZXOOZGZLSZOT-OBBHHDKFSA-N
MW718.81 g/mol
LogP8.00
Rot. Bonds12

About [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate

[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate (PubChem CID 145264444) has the molecular formula C44H38N4O6 and a molecular weight of 718.81 g/mol. Its IUPAC name is [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
PubChem CID145264444
Molecular FormulaC44H38N4O6
Molecular Weight718.81 g/mol
Exact Mass718.28
IUPAC Name[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(/c1ccccc1)c1cccc(N(c2ccc(/C(=N\OC(C)=O)c3ccccc3)c(C(=O)N(C)CCO)c2)c2cccc3ccccc23)c1
InChIInChI=1S/C44H38N4O6/c1-30(50)53-45-42(33-15-6-4-7-16-33)35-20-12-21-36(28-35)48(41-23-13-19-32-14-10-11-22-38(32)41)37-24-25-39(40(29-37)44(52)47(3)26-27-49)43(46-54-31(2)51)34-17-8-5-9-18-34/h4-25,28-29,49H,26-27H2,1-3H3/b45-42-,46-43-
InChIKeyAZZXOOZGZLSZOT-OBBHHDKFSA-N
XLogP8.00
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate
CID 145264436
[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264431
[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264445
N-(2-hydroxyethyl)-N-methyl-2-(N-methylanilino)benzamide
CID 110893882
bis[3,5-bis(N-naphthalen-1-ylanilino)phenyl]methanone
CID 58240005
[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
CID 145264451
ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate
CID 90207524
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
N-[4-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,2-diphenylethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 176548656
1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate (CID 145264444) is [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate is CC(=O)O/N=C(/c1ccccc1)c1cccc(N(c2ccc(/C(=N\OC(C)=O)c3ccccc3)c(C(=O)N(C)CCO)c2)c2cccc3ccccc23)c1.
What is the InChIKey of [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
The InChIKey is AZZXOOZGZLSZOT-OBBHHDKFSA-N. The full InChI is InChI=1S/C44H38N4O6/c1-30(50)53-45-42(33-15-6-4-7-16-33)35-20-12-21-36(28-35)48(41-23-13-19-32-14-10-11-22-38(32)41)37-24-25-39(40(29-37)44(52)47(3)26-27-49)43(46-54-31(2)51)34-17-8-5-9-18-34/h4-25,28-29,49H,26-27H2,1-3H3/b45-42-,46-43-.
What are the key properties of [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate?
[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate has a molecular weight of 718.81 g/mol, XLogP of 8.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 145264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).