ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate

C13H17ClN2O3 — CID 47064936

IUPACethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-19-13(18)15-7-6-12(17)16-11-5-4-9(2)8-10(11)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGWGIMXJZYGHGFG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.72
Rot. Bonds5

About ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate

ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate (PubChem CID 47064936) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
PubChem CID47064936
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Nameethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-19-13(18)15-7-6-12(17)16-11-5-4-9(2)8-10(11)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGWGIMXJZYGHGFG-UHFFFAOYSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]benzamide
CID 7926606
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
ethyl N-[3-[3-chloro-2-(dimethylamino)anilino]-3-oxopropyl]carbamate
CID 60558000
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 86883923
ethyl N-[3-[(4-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamate
CID 46427204
N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17497031
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
2-amino-N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 54928059
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393
3-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111159635
2-acetamido-N-(2-chloro-4-methylphenyl)acetamide
CID 47101426
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate (CID 47064936) is ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate?
The InChIKey is GWGIMXJZYGHGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-19-13(18)15-7-6-12(17)16-11-5-4-9(2)8-10(11)14/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate?
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate has a molecular weight of 284.74 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 47064936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).