1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

C16H21ClN2O3 — CID 119908247

IUPAC1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)C(C)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21ClN2O3/c1-10-3-4-13(17)9-14(10)18-15(20)11(2)19-7-5-12(6-8-19)16(21)22/h3-4,9,11-12H,5-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyOLAMBWOIPLURQM-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.77
Rot. Bonds4

About 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid

1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 119908247) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
PubChem CID119908247
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)C(C)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21ClN2O3/c1-10-3-4-13(17)9-14(10)18-15(20)11(2)19-7-5-12(6-8-19)16(21)22/h3-4,9,11-12H,5-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyOLAMBWOIPLURQM-UHFFFAOYSA-N
XLogP2.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]propanamide
CID 9445035
1-[1-(5-chloro-2-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904238
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
N-(5-chloro-2-hydroxyphenyl)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 60511702
(2S)-N-(5-chloro-2-methylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 9442745
(2S)-N-(5-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275606
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431500
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
(2S)-N-(2,5-dichlorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 2690347

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 119908247) is 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is Cc1ccc(Cl)cc1NC(=O)C(C)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OLAMBWOIPLURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10-3-4-13(17)9-14(10)18-15(20)11(2)19-7-5-12(6-8-19)16(21)22/h3-4,9,11-12H,5-8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 324.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119908247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).