methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate

C12H14Cl2N2O3 — CID 113063574

IUPACmethyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(C(C)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c1-8(17)16(6-5-15-12(18)19-2)9-3-4-10(13)11(14)7-9/h3-4,7H,5-6H2,1-2H3,(H,15,18)
InChIKeyZMHVTPSKWPNNQU-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.70
Rot. Bonds4

About methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate

methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate (PubChem CID 113063574) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
PubChem CID113063574
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Namemethyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
SMILESCOC(=O)NCCN(C(C)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c1-8(17)16(6-5-15-12(18)19-2)9-3-4-10(13)11(14)7-9/h3-4,7H,5-6H2,1-2H3,(H,15,18)
InChIKeyZMHVTPSKWPNNQU-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060022
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
methyl N-[2-(N-acetyl-4-fluoroanilino)ethyl]carbamate
CID 113059341
methyl N-[2-(N-acetyl-3-methylanilino)ethyl]carbamate
CID 113057469
methyl N-[2-(N-acetyl-4-ethylanilino)ethyl]carbamate
CID 113058449
N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]cyclohexanecarboxamide
CID 113063535
methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
CID 113061991
2-(N-acetyl-3,4-dichloroanilino)-N-(2-methoxyethyl)acetamide
CID 113179416
N-(3,4-dichlorophenyl)-N-[2-(propylsulfonylamino)ethyl]acetamide
CID 113063583
tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
CID 113061339
N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]-2,6-dimethoxybenzamide
CID 113059990
N-[2-(N-acetyl-3-chloro-4-methoxyanilino)ethyl]-4-chlorobenzamide
CID 113060236

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate?
The IUPAC name of methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate (CID 113063574) is methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate is COC(=O)NCCN(C(C)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate?
The InChIKey is ZMHVTPSKWPNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-8(17)16(6-5-15-12(18)19-2)9-3-4-10(13)11(14)7-9/h3-4,7H,5-6H2,1-2H3,(H,15,18).
What are the key properties of methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate?
methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate has a molecular weight of 305.16 g/mol, XLogP of 2.70, 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-3,4-dichloroanilino)ethyl]carbamate is sourced from PubChem (CID 113063574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).