N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide

C28H31N3O6 — CID 4992270

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide
SMILESCCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIInChI=1S/C28H31N3O6/c1-3-35-16-6-15-30-27(32)26(21-9-11-22(34-2)12-10-21)31(28(33)23-7-4-5-14-29-23)18-20-8-13-24-25(17-20)37-19-36-24/h4-5,7-14,17,26H,3,6,15-16,18-19H2,1-2H3,(H,30,32)
InChIKeyLDOQFTJNHOYCNO-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.75
Rot. Bonds12

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 4992270) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide
PubChem CID4992270
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide
SMILESCCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIInChI=1S/C28H31N3O6/c1-3-35-16-6-15-30-27(32)26(21-9-11-22(34-2)12-10-21)31(28(33)23-7-4-5-14-29-23)18-20-8-13-24-25(17-20)37-19-36-24/h4-5,7-14,17,26H,3,6,15-16,18-19H2,1-2H3,(H,30,32)
InChIKeyLDOQFTJNHOYCNO-UHFFFAOYSA-N
XLogP3.75
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide (CID 4992270) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide is CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide?
The InChIKey is LDOQFTJNHOYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-3-35-16-6-15-30-27(32)26(21-9-11-22(34-2)12-10-21)31(28(33)23-7-4-5-14-29-23)18-20-8-13-24-25(17-20)37-19-36-24/h4-5,7-14,17,26H,3,6,15-16,18-19H2,1-2H3,(H,30,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 4992270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).