ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate

C19H22N2O3 — CID 45155644

IUPACethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate
SMILESCCOC(=O)NC(Nc1ccc(C)cc1C)C(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)21-18(17(22)15-8-6-5-7-9-15)20-16-11-10-13(2)12-14(16)3/h5-12,18,20H,4H2,1-3H3,(H,21,23)
InChIKeyKLWXNHYABFOEMT-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.67
Rot. Bonds6

About ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate

ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate (PubChem CID 45155644) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate
PubChem CID45155644
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate
SMILESCCOC(=O)NC(Nc1ccc(C)cc1C)C(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-4-24-19(23)21-18(17(22)15-8-6-5-7-9-15)20-16-11-10-13(2)12-14(16)3/h5-12,18,20H,4H2,1-3H3,(H,21,23)
InChIKeyKLWXNHYABFOEMT-UHFFFAOYSA-N
XLogP3.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1S)-1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate
CID 35580456
N-[(1R)-1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]benzamide
CID 1089488
N-[(1R)-1-(2,5-dimethylanilino)-2-oxo-2-phenylethyl]benzamide
CID 34056194
ethyl 2-(2,4-dimethylanilino)-2-phenylacetate
CID 103600909
N-[(1S)-1-(2-methylanilino)-2-oxo-2-phenylethyl]benzamide
CID 765686
methyl N-[(1S)-1-(2-chloroanilino)-2-oxo-2-phenylethyl]carbamate
CID 34259420
methyl N-[1-(2-fluoroanilino)-2-oxo-2-phenylethyl]carbamate
CID 4084181
ethyl N-(1-diphenylphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 3090786
methyl N-[(1S)-1-anilino-2-oxo-2-phenylethyl]carbamate
CID 7085514
3-amino-N-(2,4-dimethylphenyl)-3-phenylpropanamide
CID 24693280
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
ethyl N-[2-amino-1-(2,4-dimethylphenyl)ethyl]carbamate
CID 24689241

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate?
The IUPAC name of ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate (CID 45155644) is ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate?
The canonical SMILES for ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate is CCOC(=O)NC(Nc1ccc(C)cc1C)C(=O)c1ccccc1.
What is the InChIKey of ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate?
The InChIKey is KLWXNHYABFOEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-24-19(23)21-18(17(22)15-8-6-5-7-9-15)20-16-11-10-13(2)12-14(16)3/h5-12,18,20H,4H2,1-3H3,(H,21,23).
What are the key properties of ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate?
ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate has a molecular weight of 326.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(2,4-dimethylanilino)-2-oxo-2-phenylethyl]carbamate is sourced from PubChem (CID 45155644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).