N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide

C22H28N4O3 — CID 3208524

IUPACN'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide
SMILESCc1ccccc1N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc1ncccc1C
InChIInChI=1S/C22H28N4O3/c1-15(2)24-20(28)14-26(18-10-6-5-8-16(18)3)21(29)12-11-19(27)25-22-17(4)9-7-13-23-22/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,28)(H,23,25,27)
InChIKeyBAGJBYRCSIMYLI-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.97
Rot. Bonds8

About N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide

N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide (PubChem CID 3208524) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide
PubChem CID3208524
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide
SMILESCc1ccccc1N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc1ncccc1C
InChIInChI=1S/C22H28N4O3/c1-15(2)24-20(28)14-26(18-10-6-5-8-16(18)3)21(29)12-11-19(27)25-22-17(4)9-7-13-23-22/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,28)(H,23,25,27)
InChIKeyBAGJBYRCSIMYLI-UHFFFAOYSA-N
XLogP2.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide?
The IUPAC name of N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide (CID 3208524) is N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide.
What is the SMILES notation for N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide?
The canonical SMILES for N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide is Cc1ccccc1N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc1ncccc1C.
What is the InChIKey of N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide?
The InChIKey is BAGJBYRCSIMYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(2)24-20(28)14-26(18-10-6-5-8-16(18)3)21(29)12-11-19(27)25-22-17(4)9-7-13-23-22/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide?
N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide has a molecular weight of 396.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylphenyl)-N-(3-methyl-2-pyridinyl)-N'-[2-oxo-2-(propan-2-ylamino)ethyl]butanediamide is sourced from PubChem (CID 3208524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).