(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide

C18H25ClN2O3 — CID 100855978

IUPAC(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)N1CCC[C@@H](C2OCCO2)C1
InChIInChI=1S/C18H25ClN2O3/c1-12-15(19)6-3-7-16(12)20-17(22)13(2)21-8-4-5-14(11-21)18-23-9-10-24-18/h3,6-7,13-14,18H,4-5,8-11H2,1-2H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyCDNXUBZQODHZAP-UONOGXRCSA-N
MW352.86 g/mol
LogP3.06
Rot. Bonds4

About (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide

(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide (PubChem CID 100855978) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
PubChem CID100855978
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)N1CCC[C@@H](C2OCCO2)C1
InChIInChI=1S/C18H25ClN2O3/c1-12-15(19)6-3-7-16(12)20-17(22)13(2)21-8-4-5-14(11-21)18-23-9-10-24-18/h3,6-7,13-14,18H,4-5,8-11H2,1-2H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyCDNXUBZQODHZAP-UONOGXRCSA-N
XLogP3.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880139
3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101242
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
N-(2,3-dichlorophenyl)-2-(3-hydroxypiperidin-1-yl)propanamide
CID 47103111
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275425
N-(3-chloro-2-methylphenyl)-2-(2,2-dimethylmorpholin-4-yl)propanamide
CID 86984159
N-(3-chloro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 46563154
2-(4-benzoylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 18094234
N-benzyl-1-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25494160
(2S)-N-(2-chlorophenyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95272026

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide (CID 100855978) is (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide is Cc1c(Cl)cccc1NC(=O)[C@H](C)N1CCC[C@@H](C2OCCO2)C1.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide?
The InChIKey is CDNXUBZQODHZAP-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12-15(19)6-3-7-16(12)20-17(22)13(2)21-8-4-5-14(11-21)18-23-9-10-24-18/h3,6-7,13-14,18H,4-5,8-11H2,1-2H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide?
(2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide has a molecular weight of 352.86 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2-methylphenyl)-2-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide is sourced from PubChem (CID 100855978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).