N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

C19H24N4O3 — CID 128989638

IUPACN-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCN1CCC[C@@H](CNC(=O)c2cccc3c2OCO3)[C@@H]1c1cncn1C
InChIInChI=1S/C19H24N4O3/c1-22-8-4-5-13(17(22)15-10-20-11-23(15)2)9-21-19(24)14-6-3-7-16-18(14)26-12-25-16/h3,6-7,10-11,13,17H,4-5,8-9,12H2,1-2H3,(H,21,24)/t13-,17+/m0/s1
InChIKeyPECJABITRPWKHP-SUMWQHHRSA-N
MW356.43 g/mol
LogP1.96
Rot. Bonds4

About N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 128989638) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID128989638
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCN1CCC[C@@H](CNC(=O)c2cccc3c2OCO3)[C@@H]1c1cncn1C
InChIInChI=1S/C19H24N4O3/c1-22-8-4-5-13(17(22)15-10-20-11-23(15)2)9-21-19(24)14-6-3-7-16-18(14)26-12-25-16/h3,6-7,10-11,13,17H,4-5,8-9,12H2,1-2H3,(H,21,24)/t13-,17+/m0/s1
InChIKeyPECJABITRPWKHP-SUMWQHHRSA-N
XLogP1.96
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 128989664
1,5-dimethyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]pyrrole-2-carboxamide
CID 128985047
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzodioxole-4-carboxamide
CID 54166911
3-cyclopropyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 128985054
N-methyl-6-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methylamino]pyridazine-3-carboxamide
CID 128981766
1-ethoxy-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]propan-2-amine
CID 128983758
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
2,2-dicyclopropyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]acetamide
CID 128989666
N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]-2-pyridin-3-ylacetamide
CID 154793435
N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 128989490
4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 154769445
2-ethoxy-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]benzamide
CID 128989481

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 128989638) is N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is CN1CCC[C@@H](CNC(=O)c2cccc3c2OCO3)[C@@H]1c1cncn1C.
What is the InChIKey of N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is PECJABITRPWKHP-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-22-8-4-5-13(17(22)15-10-20-11-23(15)2)9-21-19(24)14-6-3-7-16-18(14)26-12-25-16/h3,6-7,10-11,13,17H,4-5,8-9,12H2,1-2H3,(H,21,24)/t13-,17+/m0/s1.
What are the key properties of N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 128989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).