3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

C18H25ClN2O3 — CID 122101242

IUPAC3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C(C)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C18H25ClN2O3/c1-12-15(19)6-3-7-16(12)20-18(24)13(2)21-10-4-5-14(11-21)8-9-17(22)23/h3,6-7,13-14H,4-5,8-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyWVSUISXGOLFEIA-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.55
Rot. Bonds6

About 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (PubChem CID 122101242) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
PubChem CID122101242
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C(C)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C18H25ClN2O3/c1-12-15(19)6-3-7-16(12)20-18(24)13(2)21-10-4-5-14(11-21)8-9-17(22)23/h3,6-7,13-14H,4-5,8-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyWVSUISXGOLFEIA-UHFFFAOYSA-N
XLogP3.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880139
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
CID 100855978
3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101195
N-(2,3-dichlorophenyl)-2-(3-hydroxypiperidin-1-yl)propanamide
CID 47103111
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46630775
1-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443547
(2R)-N-(3-chloro-2-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430806
(3S)-N-(cyclopropylmethyl)-1-[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 94459780
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275425
N-(3-amino-2-methylphenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 114797183

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (CID 122101242) is 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is Cc1c(Cl)cccc1NC(=O)C(C)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The InChIKey is WVSUISXGOLFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12-15(19)6-3-7-16(12)20-18(24)13(2)21-10-4-5-14(11-21)8-9-17(22)23/h3,6-7,13-14H,4-5,8-11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid has a molecular weight of 352.86 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).