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

C24H28N4O5 — CID 651098

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1ccccn1
InChIInChI=1S/C24H28N4O5/c29-22(27-21-8-4-5-13-25-21)11-12-24(31)28(15-23(30)26-17-6-2-1-3-7-17)18-9-10-19-20(14-18)33-16-32-19/h4-5,8-10,13-14,17H,1-3,6-7,11-12,15-16H2,(H,26,30)(H,25,27,29)
InChIKeyINOIFJJAHPBHMY-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.01
Rot. Bonds8

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

N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 651098) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID651098
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1ccccn1
InChIInChI=1S/C24H28N4O5/c29-22(27-21-8-4-5-13-25-21)11-12-24(31)28(15-23(30)26-17-6-2-1-3-7-17)18-9-10-19-20(14-18)33-16-32-19/h4-5,8-10,13-14,17H,1-3,6-7,11-12,15-16H2,(H,26,30)(H,25,27,29)
InChIKeyINOIFJJAHPBHMY-UHFFFAOYSA-N
XLogP3.01
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 651098) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCO2)Nc1ccccn1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is INOIFJJAHPBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c29-22(27-21-8-4-5-13-25-21)11-12-24(31)28(15-23(30)26-17-6-2-1-3-7-17)18-9-10-19-20(14-18)33-16-32-19/h4-5,8-10,13-14,17H,1-3,6-7,11-12,15-16H2,(H,26,30)(H,25,27,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 452.51 g/mol, XLogP of 3.01, 8 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-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 651098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).