(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C19H29ClN2O3 — CID 120628514

IUPAC(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)CCN1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-13-10-14(6-7-20-13)18(22)21-12-19(2,3)15-4-5-16-17(11-15)24-9-8-23-16;/h4-5,11,13-14,20H,6-10,12H2,1-3H3,(H,21,22);1H/t13-,14-;/m0./s1
InChIKeyNMNFAUHCVJQFCZ-IODNYQNNSA-N
MW368.91 g/mol
LogP2.66
Rot. Bonds4

About (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120628514) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120628514
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)CCN1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-13-10-14(6-7-20-13)18(22)21-12-19(2,3)15-4-5-16-17(11-15)24-9-8-23-16;/h4-5,11,13-14,20H,6-10,12H2,1-3H3,(H,21,22);1H/t13-,14-;/m0./s1
InChIKeyNMNFAUHCVJQFCZ-IODNYQNNSA-N
XLogP2.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
2-methyl-N-(2-methyl-2-phenylpropyl)piperidine-4-carboxamide
CID 106739532
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 119760054
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119760103
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120626507
cis-(1R,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52510061
trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52510059
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
9-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987988
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpiperidine-4-carboxamide
CID 106738548
(2S,4S)-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)piperidine-4-carboxamide
CID 120630295
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]morpholine-2-carboxamide
CID 119760050

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120628514) is (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is NMNFAUHCVJQFCZ-IODNYQNNSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-13-10-14(6-7-20-13)18(22)21-12-19(2,3)15-4-5-16-17(11-15)24-9-8-23-16;/h4-5,11,13-14,20H,6-10,12H2,1-3H3,(H,21,22);1H/t13-,14-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120628514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).