1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one

C20H26N2O4 — CID 170024911

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one
SMILESCCCN1C=CCC(C(O)N(C)C(C)C(=O)c2ccc3c(c2)OCO3)=C1
InChIInChI=1S/C20H26N2O4/c1-4-9-22-10-5-6-16(12-22)20(24)21(3)14(2)19(23)15-7-8-17-18(11-15)26-13-25-17/h5,7-8,10-12,14,20,24H,4,6,9,13H2,1-3H3
InChIKeyJBKTVCARQICZRZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.75
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one

1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one (PubChem CID 170024911) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one
PubChem CID170024911
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one
SMILESCCCN1C=CCC(C(O)N(C)C(C)C(=O)c2ccc3c(c2)OCO3)=C1
InChIInChI=1S/C20H26N2O4/c1-4-9-22-10-5-6-16(12-22)20(24)21(3)14(2)19(23)15-7-8-17-18(11-15)26-13-25-17/h5,7-8,10-12,14,20,24H,4,6,9,13H2,1-3H3
InChIKeyJBKTVCARQICZRZ-UHFFFAOYSA-N
XLogP2.75
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-1-butyl-N-methyl-4H-pyridine-3-carboxamide
CID 168989940
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989738
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168990125
N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989725
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168989868
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
CID 168989814
CID 174080937
CID 174080937

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one (CID 170024911) is 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one is CCCN1C=CCC(C(O)N(C)C(C)C(=O)c2ccc3c(c2)OCO3)=C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one?
The InChIKey is JBKTVCARQICZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-9-22-10-5-6-16(12-22)20(24)21(3)14(2)19(23)15-7-8-17-18(11-15)26-13-25-17/h5,7-8,10-12,14,20,24H,4,6,9,13H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one?
1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one has a molecular weight of 358.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one is sourced from PubChem (CID 170024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).