N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide

C23H28N4O4 — CID 3204885

IUPACN'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyCLYDJNSZJIJDOY-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.44
Rot. Bonds9

About N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204885) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204885
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyCLYDJNSZJIJDOY-UHFFFAOYSA-N
XLogP2.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204885) is N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide is Cc1ccc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is CLYDJNSZJIJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 424.50 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).