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

C18H23N3O3 — CID 166468432

IUPACN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)CNC(=O)C1=CNC=CC1
InChIInChI=1S/C18H23N3O3/c1-13(8-14-5-6-16-17(9-14)24-12-23-16)21(2)11-20-18(22)15-4-3-7-19-10-15/h3,5-7,9-10,13,19H,4,8,11-12H2,1-2H3,(H,20,22)
InChIKeyZANRSCPVRWGNBH-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.74
Rot. Bonds6

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

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide (PubChem CID 166468432) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
PubChem CID166468432
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)CNC(=O)C1=CNC=CC1
InChIInChI=1S/C18H23N3O3/c1-13(8-14-5-6-16-17(9-14)24-12-23-16)21(2)11-20-18(22)15-4-3-7-19-10-15/h3,5-7,9-10,13,19H,4,8,11-12H2,1-2H3,(H,20,22)
InChIKeyZANRSCPVRWGNBH-UHFFFAOYSA-N
XLogP1.74
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 168989861
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-2-pyrrolidin-1-ylacetamide
CID 166468269
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide
CID 168989545
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 166468415
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide (CID 166468432) is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide is CC(Cc1ccc2c(c1)OCO2)N(C)CNC(=O)C1=CNC=CC1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide?
The InChIKey is ZANRSCPVRWGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(8-14-5-6-16-17(9-14)24-12-23-16)21(2)11-20-18(22)15-4-3-7-19-10-15/h3,5-7,9-10,13,19H,4,8,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide?
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 166468432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).