2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate

C15H21ClN2O4 — CID 108572652

IUPAC2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
SMILESCc1ccc(OCC(=O)NCCNC(=O)OCCCl)cc1C
InChIInChI=1S/C15H21ClN2O4/c1-11-3-4-13(9-12(11)2)22-10-14(19)17-6-7-18-15(20)21-8-5-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyKHWDBJSUERRLSH-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.76
Rot. Bonds8

About 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate

2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate (PubChem CID 108572652) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
PubChem CID108572652
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
SMILESCc1ccc(OCC(=O)NCCNC(=O)OCCCl)cc1C
InChIInChI=1S/C15H21ClN2O4/c1-11-3-4-13(9-12(11)2)22-10-14(19)17-6-7-18-15(20)21-8-5-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyKHWDBJSUERRLSH-UHFFFAOYSA-N
XLogP1.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572526
methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
phenyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572636
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919087
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 108572637
2-(3,4-dimethylphenoxy)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 36904254
2-(3,4-dimethylphenoxy)-N-[2-(3,5-dimethylphenoxy)ethyl]acetamide
CID 19174002
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626
2-(3,4-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 108541272

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate (CID 108572652) is 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate is Cc1ccc(OCC(=O)NCCNC(=O)OCCCl)cc1C.
What is the InChIKey of 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
The InChIKey is KHWDBJSUERRLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-11-3-4-13(9-12(11)2)22-10-14(19)17-6-7-18-15(20)21-8-5-16/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate?
2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate has a molecular weight of 328.80 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 108572652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).