(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide

C17H22ClN3O2 — CID 97212209

IUPAC(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C17H22ClN3O2/c1-20(8-9-23-2)17(22)14-4-3-7-21(12-14)15-6-5-13(11-19)16(18)10-15/h5-6,10,14H,3-4,7-9,12H2,1-2H3/t14-/m0/s1
InChIKeyATANQLRJUIOQTM-AWEZNQCLSA-N
MW335.84 g/mol
LogP2.53
Rot. Bonds5

About (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide

(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide (PubChem CID 97212209) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
PubChem CID97212209
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C17H22ClN3O2/c1-20(8-9-23-2)17(22)14-4-3-7-21(12-14)15-6-5-13(11-19)16(18)10-15/h5-6,10,14H,3-4,7-9,12H2,1-2H3/t14-/m0/s1
InChIKeyATANQLRJUIOQTM-AWEZNQCLSA-N
XLogP2.53
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 75370563
1-(3-chloro-4-cyanophenyl)-N,N-dimethylpiperidine-3-carboxamide
CID 133304205
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
N-(2-methoxyethyl)-N-methyl-1-propylpiperidine-3-carboxamide
CID 59535798
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
(3S)-1-(3-ethoxy-4-methoxybenzoyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 52524664
tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71227275

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide (CID 97212209) is (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide is COCCN(C)C(=O)[C@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is ATANQLRJUIOQTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-20(8-9-23-2)17(22)14-4-3-7-21(12-14)15-6-5-13(11-19)16(18)10-15/h5-6,10,14H,3-4,7-9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
(3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-cyanophenyl)-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 97212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).