N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide

C28H32N4O4 — CID 3205012

IUPACN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H32N4O4/c1-19-8-12-21(13-9-19)32(25(35)17-16-24(34)30-23-7-5-6-18-29-23)26(27(36)31-28(2,3)4)20-10-14-22(33)15-11-20/h5-15,18,26,33H,16-17H2,1-4H3,(H,31,36)(H,29,30,34)
InChIKeyDXMINRQFODUFRD-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.50
Rot. Bonds8

About N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide

N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205012) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205012
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H32N4O4/c1-19-8-12-21(13-9-19)32(25(35)17-16-24(34)30-23-7-5-6-18-29-23)26(27(36)31-28(2,3)4)20-10-14-22(33)15-11-20/h5-15,18,26,33H,16-17H2,1-4H3,(H,31,36)(H,29,30,34)
InChIKeyDXMINRQFODUFRD-UHFFFAOYSA-N
XLogP4.50
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
CID 3205051
N'-[(1R)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
CID 40901649
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205027
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205502
N'-(2-ethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204941
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205543
N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915
N'-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3205008

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 3205012) is N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide is Cc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(O)cc2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is DXMINRQFODUFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19-8-12-21(13-9-19)32(25(35)17-16-24(34)30-23-7-5-6-18-29-23)26(27(36)31-28(2,3)4)20-10-14-22(33)15-11-20/h5-15,18,26,33H,16-17H2,1-4H3,(H,31,36)(H,29,30,34).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 488.59 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).