N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide

C31H32N4O3 — CID 44536274

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide
SMILESCCCNCc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3cccnc3)cc2)nc1
InChIInChI=1S/C31H32N4O3/c1-2-13-32-18-26-7-11-28(34-19-26)27-9-5-23(6-10-27)20-35(31(36)16-24-4-3-14-33-17-24)21-25-8-12-29-30(15-25)38-22-37-29/h3-12,14-15,17,19,32H,2,13,16,18,20-22H2,1H3
InChIKeyGUUMRIKXOIAPJT-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.14
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide (PubChem CID 44536274) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide
PubChem CID44536274
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide
SMILESCCCNCc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3cccnc3)cc2)nc1
InChIInChI=1S/C31H32N4O3/c1-2-13-32-18-26-7-11-28(34-19-26)27-9-5-23(6-10-27)20-35(31(36)16-24-4-3-14-33-17-24)21-25-8-12-29-30(15-25)38-22-37-29/h3-12,14-15,17,19,32H,2,13,16,18,20-22H2,1H3
InChIKeyGUUMRIKXOIAPJT-UHFFFAOYSA-N
XLogP5.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 68692643
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide
CID 44536296
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
2-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 11921808
3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 119114272
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl]-1-pyridin-3-ylmethanamine
CID 5306415
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 44665511
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 6487075
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide (CID 44536274) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide is CCCNCc1ccc(-c2ccc(CN(Cc3ccc4c(c3)OCO4)C(=O)Cc3cccnc3)cc2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide?
The InChIKey is GUUMRIKXOIAPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-2-13-32-18-26-7-11-28(34-19-26)27-9-5-23(6-10-27)20-35(31(36)16-24-4-3-14-33-17-24)21-25-8-12-29-30(15-25)38-22-37-29/h3-12,14-15,17,19,32H,2,13,16,18,20-22H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide has a molecular weight of 508.62 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 44536274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).