[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate

C21H20N2O2 — CID 3700109

IUPAC[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
SMILESNC(Cc1cccc2ccccc12)=NOC(=O)CCc1ccccc1
InChIInChI=1S/C21H20N2O2/c22-20(15-18-11-6-10-17-9-4-5-12-19(17)18)23-25-21(24)14-13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H2,22,23)
InChIKeyARVOKGAXFCHXJQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.83
Rot. Bonds6

About [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate

[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate (PubChem CID 3700109) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
PubChem CID3700109
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
SMILESNC(Cc1cccc2ccccc12)=NOC(=O)CCc1ccccc1
InChIInChI=1S/C21H20N2O2/c22-20(15-18-11-6-10-17-9-4-5-12-19(17)18)23-25-21(24)14-13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H2,22,23)
InChIKeyARVOKGAXFCHXJQ-UHFFFAOYSA-N
XLogP3.83
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate 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

[(E)-(1-amino-2-naphthalen-1-ylethylidene)amino] (2S)-2-phenylbutanoate
CID 6600746
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
[(1-amino-2-naphthalen-1-ylethylidene)amino] 4-fluorobenzoate
CID 2225601
[(1-amino-2-naphthalen-1-ylethylidene)amino] cyclohexanecarboxylate
CID 3815100
4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
CID 138543453
[(E)-(1-amino-2-phenylethylidene)amino] propanoate
CID 100802192
(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
CID 88682978
3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
CID 138543173
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
carbamoyl 3-phenylpropanoate
CID 56614916
1-naphthalen-1-yl-3-phenylpropan-2-one
CID 5314621
carbamic acid;naphthalen-1-ylmethanol
CID 71402043

Frequently Asked Questions

What is the IUPAC name of [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate?
The IUPAC name of [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate (CID 3700109) is [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate.
What is the SMILES notation for [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate?
The canonical SMILES for [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate is NC(Cc1cccc2ccccc12)=NOC(=O)CCc1ccccc1.
What is the InChIKey of [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate?
The InChIKey is ARVOKGAXFCHXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c22-20(15-18-11-6-10-17-9-4-5-12-19(17)18)23-25-21(24)14-13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H2,22,23).
What are the key properties of [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate?
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate has a molecular weight of 332.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate is sourced from PubChem (CID 3700109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).