1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone

C18H26ClN3O — CID 99108546

IUPAC1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@H]2CCN(C)[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O/c1-13(23)22-11-7-16(8-12-22)20-17-9-10-21(2)18(17)14-3-5-15(19)6-4-14/h3-6,16-18,20H,7-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyIIEFULJFXVXEPX-ROUUACIJSA-N
MW335.88 g/mol
LogP2.69
Rot. Bonds3

About 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone

1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone (PubChem CID 99108546) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
PubChem CID99108546
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@H]2CCN(C)[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O/c1-13(23)22-11-7-16(8-12-22)20-17-9-10-21(2)18(17)14-3-5-15(19)6-4-14/h3-6,16-18,20H,7-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyIIEFULJFXVXEPX-ROUUACIJSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
2-amino-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-3-methoxypropanamide
CID 120993689
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 75392846
2-(4-chlorophenyl)-1-methyl-N-(2-methylpropyl)pyrrolidin-3-amine
CID 166093282
5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 167847736
1-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]piperidin-1-yl]ethanone
CID 81352402
3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122032243
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120640597
N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146150244
(3S)-N-(1-acetylpiperidin-4-yl)-3-(4-chlorophenyl)piperidine-1-carboxamide
CID 126433474
2-(2-chloro-6-fluorophenyl)-N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]acetamide
CID 97061922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone (CID 99108546) is 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N[C@H]2CCN(C)[C@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is IIEFULJFXVXEPX-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-13(23)22-11-7-16(8-12-22)20-17-9-10-21(2)18(17)14-3-5-15(19)6-4-14/h3-6,16-18,20H,7-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 335.88 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 99108546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).