N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

C28H32N4O4 — CID 3204946

IUPACN'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(O)cc2)c1
InChIInChI=1S/C28H32N4O4/c1-18(2)30-28(36)27(21-8-10-23(33)11-9-21)32(22-16-19(3)15-20(4)17-22)26(35)13-12-25(34)31-24-7-5-6-14-29-24/h5-11,14-18,27,33H,12-13H2,1-4H3,(H,30,36)(H,29,31,34)
InChIKeySJFPPTIZDLUNDY-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.42
Rot. Bonds9

About N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204946) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204946
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(O)cc2)c1
InChIInChI=1S/C28H32N4O4/c1-18(2)30-28(36)27(21-8-10-23(33)11-9-21)32(22-16-19(3)15-20(4)17-22)26(35)13-12-25(34)31-24-7-5-6-14-29-24/h5-11,14-18,27,33H,12-13H2,1-4H3,(H,30,36)(H,29,31,34)
InChIKeySJFPPTIZDLUNDY-UHFFFAOYSA-N
XLogP4.42
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204946) is N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is Cc1cc(C)cc(N(C(=O)CCC(=O)Nc2ccccn2)C(C(=O)NC(C)C)c2ccc(O)cc2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is SJFPPTIZDLUNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18(2)30-28(36)27(21-8-10-23(33)11-9-21)32(22-16-19(3)15-20(4)17-22)26(35)13-12-25(34)31-24-7-5-6-14-29-24/h5-11,14-18,27,33H,12-13H2,1-4H3,(H,30,36)(H,29,31,34).
What are the key properties of N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 488.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).