N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H24N2O4 — CID 128981958

IUPACN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCO[C@H]1C[C@@H](CN(C)C(=O)c2ccc3c(c2)OCCO3)N(C)C1
InChIInChI=1S/C17H24N2O4/c1-18-11-14(21-3)9-13(18)10-19(2)17(20)12-4-5-15-16(8-12)23-7-6-22-15/h4-5,8,13-14H,6-7,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyBSAVIOYFESOEBZ-KBPBESRZSA-N
MW320.39 g/mol
LogP1.25
Rot. Bonds4

About N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 128981958) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID128981958
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCO[C@H]1C[C@@H](CN(C)C(=O)c2ccc3c(c2)OCCO3)N(C)C1
InChIInChI=1S/C17H24N2O4/c1-18-11-14(21-3)9-13(18)10-19(2)17(20)12-4-5-15-16(8-12)23-7-6-22-15/h4-5,8,13-14H,6-7,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyBSAVIOYFESOEBZ-KBPBESRZSA-N
XLogP1.25
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylbenzotriazole-5-carboxamide
CID 128982032
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 71642366
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 128981937
2-(5-fluoro-2-methoxyphenyl)-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128981964
4-chloro-2-ethoxy-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 128987256
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylquinoline-2-carboxamide
CID 128981996
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 128981939
N-(3-hydroxybutyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 115673368
tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647743
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34865342

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 128981958) is N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CO[C@H]1C[C@@H](CN(C)C(=O)c2ccc3c(c2)OCCO3)N(C)C1.
What is the InChIKey of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BSAVIOYFESOEBZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-18-11-14(21-3)9-13(18)10-19(2)17(20)12-4-5-15-16(8-12)23-7-6-22-15/h4-5,8,13-14H,6-7,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 128981958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).