[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C16H17ClN2O4 — CID 8550605

IUPAC[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C16H17ClN2O4/c1-19(9-10-22-13-6-4-12(17)5-7-13)15(20)11-23-16(21)14-3-2-8-18-14/h2-8,18H,9-11H2,1H3
InChIKeyGVIGQEAGEVUPII-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.36
Rot. Bonds7

About [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8550605) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8550605
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)COC(=O)c1ccc[nH]1
InChIInChI=1S/C16H17ClN2O4/c1-19(9-10-22-13-6-4-12(17)5-7-13)15(20)11-23-16(21)14-3-2-8-18-14/h2-8,18H,9-11H2,1H3
InChIKeyGVIGQEAGEVUPII-UHFFFAOYSA-N
XLogP2.36
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 9228680
[2-[benzyl(methyl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544093
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390
3-(2-aminophenyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 120608115
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 47067363
2-chloro-N-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 31190115
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54868859
2-(2-aminoethoxy)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 79473071
3-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpentanamide
CID 81075313
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55401368

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8550605) is [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is CN(CCOc1ccc(Cl)cc1)C(=O)COC(=O)c1ccc[nH]1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is GVIGQEAGEVUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-19(9-10-22-13-6-4-12(17)5-7-13)15(20)11-23-16(21)14-3-2-8-18-14/h2-8,18H,9-11H2,1H3.
What are the key properties of [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8550605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).