N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

C26H26N4O5 — CID 3208420

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H26N4O5/c1-18-11-12-27-23(13-18)29-24(31)9-10-26(33)30(20-7-8-21-22(14-20)35-17-34-21)16-25(32)28-15-19-5-3-2-4-6-19/h2-8,11-14H,9-10,15-17H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyQRFCHVUXEFAIOO-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.19
Rot. Bonds9

About N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 3208420) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID3208420
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H26N4O5/c1-18-11-12-27-23(13-18)29-24(31)9-10-26(33)30(20-7-8-21-22(14-20)35-17-34-21)16-25(32)28-15-19-5-3-2-4-6-19/h2-8,11-14H,9-10,15-17H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyQRFCHVUXEFAIOO-UHFFFAOYSA-N
XLogP3.19
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide 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-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 3208420) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is QRFCHVUXEFAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-18-11-12-27-23(13-18)29-24(31)9-10-26(33)30(20-7-8-21-22(14-20)35-17-34-21)16-25(32)28-15-19-5-3-2-4-6-19/h2-8,11-14H,9-10,15-17H2,1H3,(H,28,32)(H,27,29,31).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 474.52 g/mol, XLogP of 3.19, 9 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-yl)-N'-[2-(benzylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 3208420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).