N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C24H30N4O5 — CID 649719

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C24H30N4O5/c1-17(2)10-12-26-23(30)15-28(14-18-6-7-19-20(13-18)33-16-32-19)24(31)9-8-22(29)27-21-5-3-4-11-25-21/h3-7,11,13,17H,8-10,12,14-16H2,1-2H3,(H,26,30)(H,25,27,29)
InChIKeyROPXLFXRKSBKAA-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.72
Rot. Bonds11

About N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 649719) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID649719
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C24H30N4O5/c1-17(2)10-12-26-23(30)15-28(14-18-6-7-19-20(13-18)33-16-32-19)24(31)9-8-22(29)27-21-5-3-4-11-25-21/h3-7,11,13,17H,8-10,12,14-16H2,1-2H3,(H,26,30)(H,25,27,29)
InChIKeyROPXLFXRKSBKAA-UHFFFAOYSA-N
XLogP2.72
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide 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-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 649719) is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is ROPXLFXRKSBKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-17(2)10-12-26-23(30)15-28(14-18-6-7-19-20(13-18)33-16-32-19)24(31)9-8-22(29)27-21-5-3-4-11-25-21/h3-7,11,13,17H,8-10,12,14-16H2,1-2H3,(H,26,30)(H,25,27,29).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 454.53 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 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-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 649719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).