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

C28H31N3O5 — CID 3957135

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIInChI=1S/C28H31N3O5/c1-3-34-16-6-15-30-27(32)26(22-11-8-20(2)9-12-22)31(28(33)23-7-4-5-14-29-23)18-21-10-13-24-25(17-21)36-19-35-24/h4-5,7-14,17,26H,3,6,15-16,18-19H2,1-2H3,(H,30,32)
InChIKeyDYLOCWDUJHAGHB-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.05
Rot. Bonds11

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 3957135) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide
PubChem CID3957135
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIInChI=1S/C28H31N3O5/c1-3-34-16-6-15-30-27(32)26(22-11-8-20(2)9-12-22)31(28(33)23-7-4-5-14-29-23)18-21-10-13-24-25(17-21)36-19-35-24/h4-5,7-14,17,26H,3,6,15-16,18-19H2,1-2H3,(H,30,32)
InChIKeyDYLOCWDUJHAGHB-UHFFFAOYSA-N
XLogP4.05
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide (CID 3957135) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide is CCOCCCNC(=O)C(c1ccc(C)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-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide?
The InChIKey is DYLOCWDUJHAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-3-34-16-6-15-30-27(32)26(22-11-8-20(2)9-12-22)31(28(33)23-7-4-5-14-29-23)18-21-10-13-24-25(17-21)36-19-35-24/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-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.05, 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-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 3957135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).