1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid

C16H20ClNO4 — CID 39965916

IUPAC1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C16H20ClNO4/c1-10-7-12(13(22-2)8-11(10)17)18-14(19)9-16(15(20)21)5-3-4-6-16/h7-8H,3-6,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMKYPATCPSGYUBD-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 39965916) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID39965916
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C16H20ClNO4/c1-10-7-12(13(22-2)8-11(10)17)18-14(19)9-16(15(20)21)5-3-4-6-16/h7-8H,3-6,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyMKYPATCPSGYUBD-UHFFFAOYSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 119341646
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893
1-[2-[2-methoxy-5-(methylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 56816635
1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535570
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
CID 28942379
2-chloro-N-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]acetamide
CID 43146022
2-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270356
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 47205603
2-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31291782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 39965916) is 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid is COc1cc(Cl)c(C)cc1NC(=O)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is MKYPATCPSGYUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-10-7-12(13(22-2)8-11(10)17)18-14(19)9-16(15(20)21)5-3-4-6-16/h7-8H,3-6,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 39965916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).