benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate

C20H23N3O3 — CID 123497886

IUPACbenzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1ccc(C=NNC(=O)CN(C)C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C20H23N3O3/c1-15-9-10-18(11-16(15)2)12-21-22-19(24)13-23(3)20(25)26-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,24)
InChIKeyIUQOKRMZANWMMM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.02
Rot. Bonds6

About benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 123497886) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
PubChem CID123497886
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namebenzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1ccc(C=NNC(=O)CN(C)C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C20H23N3O3/c1-15-9-10-18(11-16(15)2)12-21-22-19(24)13-23(3)20(25)26-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,24)
InChIKeyIUQOKRMZANWMMM-UHFFFAOYSA-N
XLogP3.02
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
CID 135909216
benzyl N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 124622715
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[4-[2-[(2E)-2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenoxy]acetamide
CID 89119467
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
2-(2,6-dimethylanilino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3726528
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92917363
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3330810
4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
CID 174478918
2-(2,6-dimethylanilino)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6052254
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane
CID 159508559
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate (CID 123497886) is benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate is Cc1ccc(C=NNC(=O)CN(C)C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is IUQOKRMZANWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-9-10-18(11-16(15)2)12-21-22-19(24)13-23(3)20(25)26-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,24).
What are the key properties of benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 353.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 123497886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).