N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide

C26H31N3O3 — CID 168989545

IUPACN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide
SMILESCCN(CNC(=O)C1=CN(Cc2ccccc2)C=CC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H31N3O3/c1-3-29(20(2)14-22-11-12-24-25(15-22)32-19-31-24)18-27-26(30)23-10-7-13-28(17-23)16-21-8-5-4-6-9-21/h4-9,11-13,15,17,20H,3,10,14,16,18-19H2,1-2H3,(H,27,30)
InChIKeyUKLBFBZENRSPDJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.05
Rot. Bonds9

About N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide

N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide (PubChem CID 168989545) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide
PubChem CID168989545
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide
SMILESCCN(CNC(=O)C1=CN(Cc2ccccc2)C=CC1)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H31N3O3/c1-3-29(20(2)14-22-11-12-24-25(15-22)32-19-31-24)18-27-26(30)23-10-7-13-28(17-23)16-21-8-5-4-6-9-21/h4-9,11-13,15,17,20H,3,10,14,16,18-19H2,1-2H3,(H,27,30)
InChIKeyUKLBFBZENRSPDJ-UHFFFAOYSA-N
XLogP4.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.05
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-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-methoxypropanamide
CID 168989294
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-methylamino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 166468432
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperidin-1-ylpropanamide
CID 168989295
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
CID 168989274
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
N-[2-(diethylamino)-3-phenylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43067463
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
CID 92865396
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide (CID 168989545) is N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide is CCN(CNC(=O)C1=CN(Cc2ccccc2)C=CC1)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide?
The InChIKey is UKLBFBZENRSPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-29(20(2)14-22-11-12-24-25(15-22)32-19-31-24)18-27-26(30)23-10-7-13-28(17-23)16-21-8-5-4-6-9-21/h4-9,11-13,15,17,20H,3,10,14,16,18-19H2,1-2H3,(H,27,30).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide?
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 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-ethylamino]methyl]-1-benzyl-4H-pyridine-3-carboxamide is sourced from PubChem (CID 168989545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).