(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H28ClN3O — CID 120636792

IUPAC(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@H]2CCN[C@@H](C)C2)c(CN(C)C)c1.Cl
InChIInChI=1S/C17H27N3O.ClH/c1-12-5-6-16(15(9-12)11-20(3)4)19-17(21)14-7-8-18-13(2)10-14;/h5-6,9,13-14,18H,7-8,10-11H2,1-4H3,(H,19,21);1H/t13-,14-;/m0./s1
InChIKeyWYYRTJQZNXHNFB-IODNYQNNSA-N
MW325.88 g/mol
LogP2.81
Rot. Bonds4

About (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120636792) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120636792
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@H]2CCN[C@@H](C)C2)c(CN(C)C)c1.Cl
InChIInChI=1S/C17H27N3O.ClH/c1-12-5-6-16(15(9-12)11-20(3)4)19-17(21)14-7-8-18-13(2)10-14;/h5-6,9,13-14,18H,7-8,10-11H2,1-4H3,(H,19,21);1H/t13-,14-;/m0./s1
InChIKeyWYYRTJQZNXHNFB-IODNYQNNSA-N
XLogP2.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-(2,5-dimethylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615925
N-[2-[(dimethylamino)methyl]-4-methylphenyl]piperidine-3-carboxamide;dihydrochloride
CID 119887720
N-(4-bromo-2-ethylphenyl)-2-methylpiperidine-4-carboxamide
CID 106740388
(2S,4S)-N-[2-(methoxymethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120622248
(2S,4S)-N-(2-hydroxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631829
N-(4-chloro-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 106738674
(2S,4S)-N-(2-benzylphenyl)-2-methylpiperidine-4-carboxamide
CID 120616695
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]acetamide
CID 119887747
(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530
(2S,4S)-N-(3-fluoro-2-methylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620625
N-[5-bromo-2-(dimethylamino)phenyl]-2-methylpiperidine-4-carboxamide
CID 106739102
(2S,4S)-N-[4-(dimethylcarbamoyl)-3-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120635307

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120636792) is (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is Cc1ccc(NC(=O)[C@H]2CCN[C@@H](C)C2)c(CN(C)C)c1.Cl.
What is the InChIKey of (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is WYYRTJQZNXHNFB-IODNYQNNSA-N. The full InChI is InChI=1S/C17H27N3O.ClH/c1-12-5-6-16(15(9-12)11-20(3)4)19-17(21)14-7-8-18-13(2)10-14;/h5-6,9,13-14,18H,7-8,10-11H2,1-4H3,(H,19,21);1H/t13-,14-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120636792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).