N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

C21H26N4O4 — CID 3204973

IUPACN'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H26N4O4/c1-15(2)23-20(27)14-25(16-7-9-17(29-3)10-8-16)21(28)12-11-19(26)24-18-6-4-5-13-22-18/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,27)(H,22,24,26)
InChIKeyWNEPGUQCJCSJEV-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.37
Rot. Bonds9

About N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204973) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204973
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C21H26N4O4/c1-15(2)23-20(27)14-25(16-7-9-17(29-3)10-8-16)21(28)12-11-19(26)24-18-6-4-5-13-22-18/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,27)(H,22,24,26)
InChIKeyWNEPGUQCJCSJEV-UHFFFAOYSA-N
XLogP2.37
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204973) is N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is COc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is WNEPGUQCJCSJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(2)23-20(27)14-25(16-7-9-17(29-3)10-8-16)21(28)12-11-19(26)24-18-6-4-5-13-22-18/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,27)(H,22,24,26).
What are the key properties of N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 398.46 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).