(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C16H30ClN3O2 — CID 120629082

IUPAC(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCC(=O)N2CCCCCC2)CCN1.Cl
InChIInChI=1S/C16H29N3O2.ClH/c1-13-12-14(6-8-17-13)16(21)18-9-7-15(20)19-10-4-2-3-5-11-19;/h13-14,17H,2-12H2,1H3,(H,18,21);1H/t13-,14-;/m0./s1
InChIKeyXZGPMJGEFGICOM-IODNYQNNSA-N
MW331.89 g/mol
LogP1.71
Rot. Bonds4

About (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120629082) has the molecular formula C16H30ClN3O2 and a molecular weight of 331.89 g/mol. Its IUPAC name is (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120629082
Molecular FormulaC16H30ClN3O2
Molecular Weight331.89 g/mol
Exact Mass331.20
IUPAC Name(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCC(=O)N2CCCCCC2)CCN1.Cl
InChIInChI=1S/C16H29N3O2.ClH/c1-13-12-14(6-8-17-13)16(21)18-9-7-15(20)19-10-4-2-3-5-11-19;/h13-14,17H,2-12H2,1H3,(H,18,21);1H/t13-,14-;/m0./s1
InChIKeyXZGPMJGEFGICOM-IODNYQNNSA-N
XLogP1.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 120621777
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 106740605
(2S,4S)-N-[2-(azepan-1-yl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120632718
N-[3-(azepan-1-yl)-3-oxopropyl]piperidine-3-carboxamide;hydrochloride
CID 119310932
ethyl 3-[(2-methylpiperidine-4-carbonyl)amino]propanoate
CID 106739889
N-(2-hydroxyethyl)-2-methylpiperidine-4-carboxamide
CID 106738732
2-[[3-(azepan-1-yl)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975723
(2S,4S)-2-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 120636357
(2R,3S)-2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)morpholine-3-carboxamide;hydrochloride
CID 120923595
(2S,4S)-N-(2-cyclopropylethyl)-2-methylpiperidine-4-carboxamide
CID 120633867
N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-2-carboxamide
CID 61249088
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120629082) is (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCC(=O)N2CCCCCC2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is XZGPMJGEFGICOM-IODNYQNNSA-N. The full InChI is InChI=1S/C16H29N3O2.ClH/c1-13-12-14(6-8-17-13)16(21)18-9-7-15(20)19-10-4-2-3-5-11-19;/h13-14,17H,2-12H2,1H3,(H,18,21);1H/t13-,14-;/m0./s1.
What are the key properties of (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 331.89 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120629082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).