(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide

C17H24N2O3 — CID 120639573

IUPAC(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2cccc3c2OCCCO3)CCN1
InChIInChI=1S/C17H24N2O3/c1-12-10-13(6-7-18-12)17(20)19-11-14-4-2-5-15-16(14)22-9-3-8-21-15/h2,4-5,12-13,18H,3,6-11H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyHLXKBUPENGYOOH-STQMWFEESA-N
MW304.39 g/mol
LogP1.85
Rot. Bonds3

About (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide

(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide (PubChem CID 120639573) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
PubChem CID120639573
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2cccc3c2OCCCO3)CCN1
InChIInChI=1S/C17H24N2O3/c1-12-10-13(6-7-18-12)17(20)19-11-14-4-2-5-15-16(14)22-9-3-8-21-15/h2,4-5,12-13,18H,3,6-11H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyHLXKBUPENGYOOH-STQMWFEESA-N
XLogP1.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120626507
(2S,4S)-N-[(2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120617128
N-(1,3-benzodioxol-4-ylmethyl)-3-methylpyrrolidine-2-carboxamide
CID 102779033
N-[[2-(methoxymethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 106739192
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 126777115
(2S,4S)-N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631658
(2S,4S)-2-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120633841
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpiperidine-4-carboxamide
CID 106738548
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea
CID 99635705

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide (CID 120639573) is (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NCc2cccc3c2OCCCO3)CCN1.
What is the InChIKey of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide?
The InChIKey is HLXKBUPENGYOOH-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-10-13(6-7-18-12)17(20)19-11-14-4-2-5-15-16(14)22-9-3-8-21-15/h2,4-5,12-13,18H,3,6-11H2,1H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120639573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).