N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide

C22H31N3O3 — CID 166468415

IUPACN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
SMILESCC(C)N1C=CCC(C(=O)NC(C)N(C)C(C)Cc2ccc3c(c2)OCO3)=C1
InChIInChI=1S/C22H31N3O3/c1-15(2)25-10-6-7-19(13-25)22(26)23-17(4)24(5)16(3)11-18-8-9-20-21(12-18)28-14-27-20/h6,8-10,12-13,15-17H,7,11,14H2,1-5H3,(H,23,26)
InChIKeyUPLABQBXUNTXIS-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.25
Rot. Bonds7

About N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide

N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide (PubChem CID 166468415) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
PubChem CID166468415
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
SMILESCC(C)N1C=CCC(C(=O)NC(C)N(C)C(C)Cc2ccc3c(c2)OCO3)=C1
InChIInChI=1S/C22H31N3O3/c1-15(2)25-10-6-7-19(13-25)22(26)23-17(4)24(5)16(3)11-18-8-9-20-21(12-18)28-14-27-20/h6,8-10,12-13,15-17H,7,11,14H2,1-5H3,(H,23,26)
InChIKeyUPLABQBXUNTXIS-UHFFFAOYSA-N
XLogP3.25
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168989868
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168990020
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
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-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 166468432
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
CID 168989420
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-tert-butyl-N-methylazetidine-3-carboxamide
CID 166468659
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide (CID 166468415) is N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide is CC(C)N1C=CCC(C(=O)NC(C)N(C)C(C)Cc2ccc3c(c2)OCO3)=C1.
What is the InChIKey of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The InChIKey is UPLABQBXUNTXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)25-10-6-7-19(13-25)22(26)23-17(4)24(5)16(3)11-18-8-9-20-21(12-18)28-14-27-20/h6,8-10,12-13,15-17H,7,11,14H2,1-5H3,(H,23,26).
What are the key properties of N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide is sourced from PubChem (CID 166468415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).