N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

C22H21N3O3 — CID 113029836

IUPACN-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(NCCCc2ccccc2)cn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O3/c26-22(17-8-10-19-20(13-17)28-15-27-19)25-21-11-9-18(14-24-21)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,23H,4,7,12,15H2,(H,24,25,26)
InChIKeyAZRXUSWIBILNGW-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.11
Rot. Bonds7

About N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113029836) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113029836
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(NCCCc2ccccc2)cn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O3/c26-22(17-8-10-19-20(13-17)28-15-27-19)25-21-11-9-18(14-24-21)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,23H,4,7,12,15H2,(H,24,25,26)
InChIKeyAZRXUSWIBILNGW-UHFFFAOYSA-N
XLogP4.11
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide 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

N-[5-[2-(2-fluorophenyl)ethylamino]-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113028205
N-(1,3-benzodioxol-5-yl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158270
N-(5-phenyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 75493566
N-[5-(2-morpholin-4-ylethylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113025652
N-[5-(3-phenylpropylamino)-2-pyridinyl]furan-2-carboxamide
CID 113029807
N-[5-(2-chloroanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113033223
N-phenyl-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160785
N-[6-(pyridin-2-ylmethylamino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113012694
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262736
N-[5-(2,6-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113032271
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
N-(5-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 669665

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113029836) is N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(NCCCc2ccccc2)cn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AZRXUSWIBILNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-22(17-8-10-19-20(13-17)28-15-27-19)25-21-11-9-18(14-24-21)23-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,23H,4,7,12,15H2,(H,24,25,26).
What are the key properties of N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-phenylpropylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).