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

C13H17ClN2O3 — CID 113060022

IUPACmethyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(C(C)=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-9-4-5-11(8-12(9)14)16(10(2)17)7-6-15-13(18)19-3/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeySIIBGCBGBGYQGH-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.36
Rot. Bonds4

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

methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate (PubChem CID 113060022) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
PubChem CID113060022
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(C(C)=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-9-4-5-11(8-12(9)14)16(10(2)17)7-6-15-13(18)19-3/h4-5,8H,6-7H2,1-3H3,(H,15,18)
InChIKeySIIBGCBGBGYQGH-UHFFFAOYSA-N
XLogP2.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
CID 113063574
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]-2,6-dimethoxybenzamide
CID 113059990
N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113059999
methyl N-[2-(N-acetyl-3-methylanilino)ethyl]carbamate
CID 113057469
methyl N-[2-(N-acetyl-4-fluoroanilino)ethyl]carbamate
CID 113059341
N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]thiophene-2-carboxamide
CID 113059977
methyl N-[2-(N-acetyl-4-ethylanilino)ethyl]carbamate
CID 113058449
methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
CID 113061991
N-[2-(N-acetyl-3,4-dimethylanilino)ethyl]acetamide
CID 113057862
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
CID 113128018
tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
CID 113061339

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate?
The IUPAC name of methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate (CID 113060022) is methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate is COC(=O)NCCN(C(C)=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate?
The InChIKey is SIIBGCBGBGYQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9-4-5-11(8-12(9)14)16(10(2)17)7-6-15-13(18)19-3/h4-5,8H,6-7H2,1-3H3,(H,15,18).
What are the key properties of methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate?
methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate has a molecular weight of 284.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate is sourced from PubChem (CID 113060022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).