(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide

C19H28ClN3O — CID 120635256

IUPAC(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)[C@H]2CCN[C@@H](C)C2)C1
InChIInChI=1S/C19H28ClN3O/c1-13-3-4-17(20)10-18(13)23-8-6-15(12-23)11-22-19(24)16-5-7-21-14(2)9-16/h3-4,10,14-16,21H,5-9,11-12H2,1-2H3,(H,22,24)/t14-,15?,16-/m0/s1
InChIKeyXXQJVDXMWMNHJJ-AQOJYXMDSA-N
MW349.91 g/mol
LogP2.98
Rot. Bonds4

About (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide

(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide (PubChem CID 120635256) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
PubChem CID120635256
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
SMILESCc1ccc(Cl)cc1N1CCC(CNC(=O)[C@H]2CCN[C@@H](C)C2)C1
InChIInChI=1S/C19H28ClN3O/c1-13-3-4-17(20)10-18(13)23-8-6-15(12-23)11-22-19(24)16-5-7-21-14(2)9-16/h3-4,10,14-16,21H,5-9,11-12H2,1-2H3,(H,22,24)/t14-,15?,16-/m0/s1
InChIKeyXXQJVDXMWMNHJJ-AQOJYXMDSA-N
XLogP2.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86881839
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
N-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 124606069
1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 95698098
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 125129833
2-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperidine-4-carboxamide
CID 106739669

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide (CID 120635256) is (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide is Cc1ccc(Cl)cc1N1CCC(CNC(=O)[C@H]2CCN[C@@H](C)C2)C1.
What is the InChIKey of (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide?
The InChIKey is XXQJVDXMWMNHJJ-AQOJYXMDSA-N. The full InChI is InChI=1S/C19H28ClN3O/c1-13-3-4-17(20)10-18(13)23-8-6-15(12-23)11-22-19(24)16-5-7-21-14(2)9-16/h3-4,10,14-16,21H,5-9,11-12H2,1-2H3,(H,22,24)/t14-,15?,16-/m0/s1.
What are the key properties of (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide has a molecular weight of 349.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).