(2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride

C16H22ClN3O2 — CID 119740948

IUPAC(2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
SMILESC=CCNC(=O)c1ccc(NC(=O)[C@@H]2CCCCN2)cc1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-2-10-18-15(20)12-6-8-13(9-7-12)19-16(21)14-5-3-4-11-17-14;/h2,6-9,14,17H,1,3-5,10-11H2,(H,18,20)(H,19,21);1H/t14-;/m0./s1
InChIKeyBQVPZWZRHMDNAD-UQKRIMTDSA-N
MW323.82 g/mol
LogP2.10
Rot. Bonds5

About (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride

(2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride (PubChem CID 119740948) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
PubChem CID119740948
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
SMILESC=CCNC(=O)c1ccc(NC(=O)[C@@H]2CCCCN2)cc1.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-2-10-18-15(20)12-6-8-13(9-7-12)19-16(21)14-5-3-4-11-17-14;/h2,6-9,14,17H,1,3-5,10-11H2,(H,18,20)(H,19,21);1H/t14-;/m0./s1
InChIKeyBQVPZWZRHMDNAD-UQKRIMTDSA-N
XLogP2.10
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 60927170
(2S)-N-[4-(ethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119284338
(2R)-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119740054
N-[4-[(2-fluorophenyl)methylcarbamoyl]phenyl]piperidine-2-carboxamide;hydrochloride
CID 119286603
(2S)-N-[4-(cyclopropylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 103808292
(2R)-N-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 119885587
(2R)-N-[4-(tert-butylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119703073
(2R)-N-[4-(dimethylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119684891
4-[(2-hydroxycyclopentanecarbonyl)amino]-N-prop-2-enylbenzamide
CID 110015373
N-[4-(dimethylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 43702382
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 119827871
(2R)-N-(4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119670939

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride (CID 119740948) is (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride is C=CCNC(=O)c1ccc(NC(=O)[C@@H]2CCCCN2)cc1.Cl.
What is the InChIKey of (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride?
The InChIKey is BQVPZWZRHMDNAD-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-2-10-18-15(20)12-6-8-13(9-7-12)19-16(21)14-5-3-4-11-17-14;/h2,6-9,14,17H,1,3-5,10-11H2,(H,18,20)(H,19,21);1H/t14-;/m0./s1.
What are the key properties of (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride?
(2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(prop-2-enylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119740948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).