N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide

C28H32N4O4 — CID 3208396

IUPACN'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
SMILESCOc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C28H32N4O4/c1-21-14-16-29-25(18-21)31-26(33)12-13-28(35)32(19-23-8-10-24(36-2)11-9-23)20-27(34)30-17-15-22-6-4-3-5-7-22/h3-11,14,16,18H,12-13,15,17,19-20H2,1-2H3,(H,30,34)(H,29,31,33)
InChIKeyWTADIVCVHSVTAE-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.51
Rot. Bonds12

About N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide

N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide (PubChem CID 3208396) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
PubChem CID3208396
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
SMILESCOc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C28H32N4O4/c1-21-14-16-29-25(18-21)31-26(33)12-13-28(35)32(19-23-8-10-24(36-2)11-9-23)20-27(34)30-17-15-22-6-4-3-5-7-22/h3-11,14,16,18H,12-13,15,17,19-20H2,1-2H3,(H,30,34)(H,29,31,33)
InChIKeyWTADIVCVHSVTAE-UHFFFAOYSA-N
XLogP3.51
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide (CID 3208396) is N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide is COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
The InChIKey is WTADIVCVHSVTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-21-14-16-29-25(18-21)31-26(33)12-13-28(35)32(19-23-8-10-24(36-2)11-9-23)20-27(34)30-17-15-22-6-4-3-5-7-22/h3-11,14,16,18H,12-13,15,17,19-20H2,1-2H3,(H,30,34)(H,29,31,33).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide?
N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide has a molecular weight of 488.59 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide is sourced from PubChem (CID 3208396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).