(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide

C25H32ClN3O — CID 125042887

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCc2ccccc21)[C@H]1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C25H32ClN3O/c26-23-12-3-1-9-21(23)18-28-15-5-11-22(19-28)25(30)27-14-7-17-29-16-6-10-20-8-2-4-13-24(20)29/h1-4,8-9,12-13,22H,5-7,10-11,14-19H2,(H,27,30)/t22-/m0/s1
InChIKeySZEYBJUGBGQYNT-QFIPXVFZSA-N
MW426.00 g/mol
LogP4.51
Rot. Bonds7

About (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide

(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 125042887) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID125042887
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCc2ccccc21)[C@H]1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C25H32ClN3O/c26-23-12-3-1-9-21(23)18-28-15-5-11-22(19-28)25(30)27-14-7-17-29-16-6-10-20-8-2-4-13-24(20)29/h1-4,8-9,12-13,22H,5-7,10-11,14-19H2,(H,27,30)/t22-/m0/s1
InChIKeySZEYBJUGBGQYNT-QFIPXVFZSA-N
XLogP4.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118463
(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(4-fluorophenyl)propyl]piperidine-3-carboxamide
CID 94020473
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
1-(4-chlorophenyl)sulfonyl-N-[3-(2,3-dihydroindol-1-yl)propyl]piperidine-3-carboxamide
CID 133189530
N-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924153
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
1-[(2-chlorophenyl)methyl]-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-3-carboxamide
CID 132664361
N-[3-(azepan-1-yl)propyl]-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45016925
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 93491776
(3R)-1-[(2-chlorophenyl)methyl]-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 94021178
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43918490
1-[(2-chlorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 43921898

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide (CID 125042887) is (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide is O=C(NCCCN1CCCc2ccccc21)[C@H]1CCCN(Cc2ccccc2Cl)C1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is SZEYBJUGBGQYNT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32ClN3O/c26-23-12-3-1-9-21(23)18-28-15-5-11-22(19-28)25(30)27-14-7-17-29-16-6-10-20-8-2-4-13-24(20)29/h1-4,8-9,12-13,22H,5-7,10-11,14-19H2,(H,27,30)/t22-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide?
(3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 426.00 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 125042887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).