N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide

C22H28N4O3 — CID 3205027

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H28N4O3/c1-16-8-10-17(11-9-16)26(15-20(28)25-22(2,3)4)21(29)13-12-19(27)24-18-7-5-6-14-23-18/h5-11,14H,12-13,15H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyJTUBQBKKXWFGGL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.06
Rot. Bonds7

About N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205027) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205027
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C22H28N4O3/c1-16-8-10-17(11-9-16)26(15-20(28)25-22(2,3)4)21(29)13-12-19(27)24-18-7-5-6-14-23-18/h5-11,14H,12-13,15H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyJTUBQBKKXWFGGL-UHFFFAOYSA-N
XLogP3.06
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-(2,5-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205070
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205051
N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204774
N'-(4-fluorophenyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205158
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
4-(4-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35034572
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-ethoxyphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205520
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205515
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 3205027) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide is Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is JTUBQBKKXWFGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-8-10-17(11-9-16)26(15-20(28)25-22(2,3)4)21(29)13-12-19(27)24-18-7-5-6-14-23-18/h5-11,14H,12-13,15H2,1-4H3,(H,25,28)(H,23,24,27).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 396.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).