N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

C27H30N4O3 — CID 3204774

IUPACN'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C27H30N4O3/c1-20-16-21(2)18-23(17-20)31(19-26(33)29-15-13-22-8-4-3-5-9-22)27(34)12-11-25(32)30-24-10-6-7-14-28-24/h3-10,14,16-18H,11-13,15,19H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyMGGYRXCPHXVFOH-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.81
Rot. Bonds10

About N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204774) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204774
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1cc(C)cc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C27H30N4O3/c1-20-16-21(2)18-23(17-20)31(19-26(33)29-15-13-22-8-4-3-5-9-22)27(34)12-11-25(32)30-24-10-6-7-14-28-24/h3-10,14,16-18H,11-13,15,19H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeyMGGYRXCPHXVFOH-UHFFFAOYSA-N
XLogP3.81
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4-ethoxyphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208392
N'-(2-fluorophenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208402
N'-(2,3-dimethylphenyl)-N-(4-methyl-2-pyridinyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]butanediamide
CID 3208386
N'-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204830
N'-[(2-chlorophenyl)methyl]-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204785
N'-(4-fluorophenyl)-N'-[2-(3-methylbutylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205158
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205027
N'-(2,4-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3866552
N'-(4-ethoxyphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 3205266
N'-(2-ethylphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205189
N'-(2,5-dimethylphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205070
N'-(2,4-dimethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3846179

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204774) is N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is Cc1cc(C)cc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is MGGYRXCPHXVFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-20-16-21(2)18-23(17-20)31(19-26(33)29-15-13-22-8-4-3-5-9-22)27(34)12-11-25(32)30-24-10-6-7-14-28-24/h3-10,14,16-18H,11-13,15,19H2,1-2H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 458.56 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).