[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

C29H25N3O4 — CID 3749642

IUPAC[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCCc1ccc(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C29H25N3O4/c1-3-20-10-15-23(16-11-20)31-27(33)28(34)32-30-18-25-24-7-5-4-6-21(24)14-17-26(25)36-29(35)22-12-8-19(2)9-13-22/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyTYBUFHFTSKPOMR-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.02
Rot. Bonds6

About [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate

[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (PubChem CID 3749642) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
PubChem CID3749642
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
SMILESCCc1ccc(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C29H25N3O4/c1-3-20-10-15-23(16-11-20)31-27(33)28(34)32-30-18-25-24-7-5-4-6-21(24)14-17-26(25)36-29(35)22-12-8-19(2)9-13-22/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyTYBUFHFTSKPOMR-UHFFFAOYSA-N
XLogP5.02
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3827588
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4549106
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 136739213
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3420527
ethyl 2-[[2-[2-[[2-(4-methylbenzoyl)oxynaphthalen-1-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3375541

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The IUPAC name of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate (CID 3749642) is [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The canonical SMILES for [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is CCc1ccc(NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccc(C)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
The InChIKey is TYBUFHFTSKPOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-3-20-10-15-23(16-11-20)31-27(33)28(34)32-30-18-25-24-7-5-4-6-21(24)14-17-26(25)36-29(35)22-12-8-19(2)9-13-22/h4-18H,3H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate?
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate has a molecular weight of 479.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate is sourced from PubChem (CID 3749642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).