(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide

C17H24N2O3 — CID 120626507

IUPAC(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C17H24N2O3/c1-12-9-14(5-6-18-12)17(20)19-11-13-3-4-15-16(10-13)22-8-2-7-21-15/h3-4,10,12,14,18H,2,5-9,11H2,1H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyQREVQOVQBAWMJK-JSGCOSHPSA-N
MW304.39 g/mol
LogP1.85
Rot. Bonds3

About (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide

(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide (PubChem CID 120626507) 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-7-ylmethyl)-2-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
PubChem CID120626507
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)NCc2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C17H24N2O3/c1-12-9-14(5-6-18-12)17(20)19-11-13-3-4-15-16(10-13)22-8-2-7-21-15/h3-4,10,12,14,18H,2,5-9,11H2,1H3,(H,19,20)/t12-,14-/m0/s1
InChIKeyQREVQOVQBAWMJK-JSGCOSHPSA-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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxamide
CID 119307672
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpiperidine-4-carboxamide
CID 106738548
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120639573
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119307661
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
(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-ylmethyl)morpholine-3-carboxamide;hydrochloride
CID 119756162
(2S,4S)-N-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120619607
(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120628514
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119268706

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide (CID 120626507) is (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)NCc2ccc3c(c2)OCCCO3)CCN1.
What is the InChIKey of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide?
The InChIKey is QREVQOVQBAWMJK-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-9-14(5-6-18-12)17(20)19-11-13-3-4-15-16(10-13)22-8-2-7-21-15/h3-4,10,12,14,18H,2,5-9,11H2,1H3,(H,19,20)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide?
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-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-7-ylmethyl)-2-methylpiperidine-4-carboxamide is sourced from PubChem (CID 120626507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).