(2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide

C20H30ClN3O2 — CID 86284149

IUPAC(2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
SMILESCN(CCCOc1ccccc1Cl)C(=O)[C@@H]1CCCN1C1CCNCC1
InChIInChI=1S/C20H30ClN3O2/c1-23(13-5-15-26-19-8-3-2-6-17(19)21)20(25)18-7-4-14-24(18)16-9-11-22-12-10-16/h2-3,6,8,16,18,22H,4-5,7,9-15H2,1H3/t18-/m0/s1
InChIKeyDSSIGZVFBDZSGF-SFHVURJKSA-N
MW379.93 g/mol
LogP2.78
Rot. Bonds7

About (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide

(2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide (PubChem CID 86284149) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
PubChem CID86284149
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name(2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
SMILESCN(CCCOc1ccccc1Cl)C(=O)[C@@H]1CCCN1C1CCNCC1
InChIInChI=1S/C20H30ClN3O2/c1-23(13-5-15-26-19-8-3-2-6-17(19)21)20(25)18-7-4-14-24(18)16-9-11-22-12-10-16/h2-3,6,8,16,18,22H,4-5,7,9-15H2,1H3/t18-/m0/s1
InChIKeyDSSIGZVFBDZSGF-SFHVURJKSA-N
XLogP2.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-1-(1-piperidin-4-ylpyrrolidin-2-yl)ethanone
CID 116559754
N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119274437
(2S)-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119695444
N-methoxy-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 61254068
N-methyl-1-(oxan-4-yl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 86769762
3-(2-chlorophenoxy)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442168
N-[3-(3-chlorophenoxy)propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119298309
N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
CID 171707098
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
(2-methylphenyl)-(1-piperidin-4-ylpyrrolidin-2-yl)methanone
CID 116559771
N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119294048
1-[2-(2-chlorophenoxy)ethyl]-N,N-dimethylpiperidine-3-carboxamide
CID 86869685

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide (CID 86284149) is (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide is CN(CCCOc1ccccc1Cl)C(=O)[C@@H]1CCCN1C1CCNCC1.
What is the InChIKey of (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide?
The InChIKey is DSSIGZVFBDZSGF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-23(13-5-15-26-19-8-3-2-6-17(19)21)20(25)18-7-4-14-24(18)16-9-11-22-12-10-16/h2-3,6,8,16,18,22H,4-5,7,9-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide?
(2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 379.93 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-chlorophenoxy)propyl]-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 86284149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).