2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid

C17H19ClN2O3 — CID 53096040

IUPAC2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2O3/c1-3-20-10-11(2)16(17(22)23)14(20)8-15(21)19-9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyXXRLJOISZJAVIX-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.03
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid

2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (PubChem CID 53096040) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
PubChem CID53096040
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2O3/c1-3-20-10-11(2)16(17(22)23)14(20)8-15(21)19-9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyXXRLJOISZJAVIX-UHFFFAOYSA-N
XLogP3.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
2-[2-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095923
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
N-[(3-chlorophenyl)methyl]-3-(1-ethylindol-4-yl)propanamide
CID 53160248
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919717
2-[2-[(3-chlorophenyl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79331960
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095950
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
1-[(5-chloro-2-methylphenyl)methyl]-3-[(3-chlorophenyl)methyl]urea
CID 42609411

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (CID 53096040) is 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is CCn1cc(C)c(C(=O)O)c1CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The InChIKey is XXRLJOISZJAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-3-20-10-11(2)16(17(22)23)14(20)8-15(21)19-9-12-5-4-6-13(18)7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid has a molecular weight of 334.80 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53096040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).