N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide

C17H19N3O4 — CID 168989861

IUPACN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide
SMILESCC(NCNC(=O)C1=CNC=CC1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O4/c1-11(19-9-20-17(22)13-3-2-6-18-8-13)16(21)12-4-5-14-15(7-12)24-10-23-14/h2,4-8,11,18-19H,3,9-10H2,1H3,(H,20,22)
InChIKeyUCULXXHUJOXPSU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.04
Rot. Bonds6

About N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide

N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide (PubChem CID 168989861) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide
PubChem CID168989861
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide
SMILESCC(NCNC(=O)C1=CNC=CC1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O4/c1-11(19-9-20-17(22)13-3-2-6-18-8-13)16(21)12-4-5-14-15(7-12)24-10-23-14/h2,4-8,11,18-19H,3,9-10H2,1H3,(H,20,22)
InChIKeyUCULXXHUJOXPSU-UHFFFAOYSA-N
XLogP1.04
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 166468432
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
CID 168990016
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-2-piperidin-1-ylacetamide
CID 168990134
CID 174080879
CID 174080879
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-3-morpholin-4-ylpropanamide
CID 168989916
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168990020
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide (CID 168989861) is N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide is CC(NCNC(=O)C1=CNC=CC1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide?
The InChIKey is UCULXXHUJOXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11(19-9-20-17(22)13-3-2-6-18-8-13)16(21)12-4-5-14-15(7-12)24-10-23-14/h2,4-8,11,18-19H,3,9-10H2,1H3,(H,20,22).
What are the key properties of N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide?
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 168989861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).