(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide

C16H21ClN3O+ — CID 9275660

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C16H20ClN3O/c1-11-4-3-7-20(10-11)12(2)16(21)19-14-6-5-13(9-18)15(17)8-14/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,19,21)/p+1/t11-,12-/m0/s1
InChIKeyJUWWRARNQDXDKR-RYUDHWBXSA-O
MW306.82 g/mol
LogP1.85
Rot. Bonds3

About (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide

(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide (PubChem CID 9275660) has the molecular formula C16H21ClN3O+ and a molecular weight of 306.82 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
PubChem CID9275660
Molecular FormulaC16H21ClN3O+
Molecular Weight306.82 g/mol
Exact Mass306.14
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C16H20ClN3O/c1-11-4-3-7-20(10-11)12(2)16(21)19-14-6-5-13(9-18)15(17)8-14/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,19,21)/p+1/t11-,12-/m0/s1
InChIKeyJUWWRARNQDXDKR-RYUDHWBXSA-O
XLogP1.85
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 8903613
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N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
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(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
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CID 2655081
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
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N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
2-(3-chloro-4-cyanoanilino)-N-cyclopentylpropanamide
CID 43168430
N-(3-chloro-4-cyanophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propanamide
CID 109398109
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9249933

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide (CID 9275660) is (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide is C[C@H]1CCC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide?
The InChIKey is JUWWRARNQDXDKR-RYUDHWBXSA-O. The full InChI is InChI=1S/C16H20ClN3O/c1-11-4-3-7-20(10-11)12(2)16(21)19-14-6-5-13(9-18)15(17)8-14/h5-6,8,11-12H,3-4,7,10H2,1-2H3,(H,19,21)/p+1/t11-,12-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide has a molecular weight of 306.82 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9275660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).