N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

C27H30N4O4 — CID 3204786

IUPACN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H30N4O4/c1-35-23-12-10-22(11-13-23)19-31(20-26(33)29-18-16-21-7-3-2-4-8-21)27(34)15-14-25(32)30-24-9-5-6-17-28-24/h2-13,17H,14-16,18-20H2,1H3,(H,29,33)(H,28,30,32)
InChIKeyJCWJQGLPHXJRIK-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.20
Rot. Bonds12

About N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204786) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204786
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCOc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H30N4O4/c1-35-23-12-10-22(11-13-23)19-31(20-26(33)29-18-16-21-7-3-2-4-8-21)27(34)15-14-25(32)30-24-9-5-6-17-28-24/h2-13,17H,14-16,18-20H2,1H3,(H,29,33)(H,28,30,32)
InChIKeyJCWJQGLPHXJRIK-UHFFFAOYSA-N
XLogP3.20
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.20
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'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204786) is N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is COc1ccc(CN(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is JCWJQGLPHXJRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-35-23-12-10-22(11-13-23)19-31(20-26(33)29-18-16-21-7-3-2-4-8-21)27(34)15-14-25(32)30-24-9-5-6-17-28-24/h2-13,17H,14-16,18-20H2,1H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-[(4-methoxyphenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 474.56 g/mol, XLogP of 3.20, 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'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).