N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C26H26N4O6 — CID 3204870

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H26N4O6/c1-34-20-8-5-18(6-9-20)15-28-25(32)16-30(19-7-10-21-22(14-19)36-17-35-21)26(33)12-11-24(31)29-23-4-2-3-13-27-23/h2-10,13-14H,11-12,15-17H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyATQFSRZEHFRKLJ-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.89
Rot. Bonds10

About N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204870) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204870
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H26N4O6/c1-34-20-8-5-18(6-9-20)15-28-25(32)16-30(19-7-10-21-22(14-19)36-17-35-21)26(33)12-11-24(31)29-23-4-2-3-13-27-23/h2-10,13-14H,11-12,15-17H2,1H3,(H,28,32)(H,27,29,31)
InChIKeyATQFSRZEHFRKLJ-UHFFFAOYSA-N
XLogP2.89
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3204870) is N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide is COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is ATQFSRZEHFRKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-34-20-8-5-18(6-9-20)15-28-25(32)16-30(19-7-10-21-22(14-19)36-17-35-21)26(33)12-11-24(31)29-23-4-2-3-13-27-23/h2-10,13-14H,11-12,15-17H2,1H3,(H,28,32)(H,27,29,31).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 490.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).