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

C22H28N4O4 — CID 3204974

IUPACN'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H28N4O4/c1-4-30-18-10-8-17(9-11-18)26(15-21(28)24-16(2)3)22(29)13-12-20(27)25-19-7-5-6-14-23-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,28)(H,23,25,27)
InChIKeyPPHNZDDRYZADFN-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.76
Rot. Bonds10

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

N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204974) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204974
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H28N4O4/c1-4-30-18-10-8-17(9-11-18)26(15-21(28)24-16(2)3)22(29)13-12-20(27)25-19-7-5-6-14-23-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,28)(H,23,25,27)
InChIKeyPPHNZDDRYZADFN-UHFFFAOYSA-N
XLogP2.76
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204974) is N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is CCOc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is PPHNZDDRYZADFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-30-18-10-8-17(9-11-18)26(15-21(28)24-16(2)3)22(29)13-12-20(27)25-19-7-5-6-14-23-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 412.49 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).