(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide

C18H27N3O3 — CID 51871892

IUPAC(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCN1CCC(CNC(=O)[C@H]2OCOc3ccccc32)(N(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-20(2)18(8-10-21(3)11-9-18)12-19-17(22)16-14-6-4-5-7-15(14)23-13-24-16/h4-7,16H,8-13H2,1-3H3,(H,19,22)/t16-/m0/s1
InChIKeyCQLOCLNHTCVQRB-INIZCTEOSA-N
MW333.43 g/mol
LogP1.24
Rot. Bonds4

About (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide

(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide (PubChem CID 51871892) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
PubChem CID51871892
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
SMILESCN1CCC(CNC(=O)[C@H]2OCOc3ccccc32)(N(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-20(2)18(8-10-21(3)11-9-18)12-19-17(22)16-14-6-4-5-7-15(14)23-13-24-16/h4-7,16H,8-13H2,1-3H3,(H,19,22)/t16-/m0/s1
InChIKeyCQLOCLNHTCVQRB-INIZCTEOSA-N
XLogP1.24
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide
CID 46963583
(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51709316
(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51498165
(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide
CID 51496451
(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51498175
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indole-3-carboxamide
CID 107163981
4-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methylazepan-4-ol
CID 104769267
1-tert-butyl-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 131913294
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80710510
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 75537852
(1,4-dimethylpiperidin-4-yl)methyl (4R)-3,4-dihydro-2H-chromene-4-carboxylate
CID 97347777
(2S,3R)-N-[[1-[ethyl(methyl)amino]cyclohexyl]methyl]-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carboxamide
CID 156586890

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The IUPAC name of (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide (CID 51871892) is (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The canonical SMILES for (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide is CN1CCC(CNC(=O)[C@H]2OCOc3ccccc32)(N(C)C)CC1.
What is the InChIKey of (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
The InChIKey is CQLOCLNHTCVQRB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-20(2)18(8-10-21(3)11-9-18)12-19-17(22)16-14-6-4-5-7-15(14)23-13-24-16/h4-7,16H,8-13H2,1-3H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide?
(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide is sourced from PubChem (CID 51871892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).