2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide

C22H34N2O2 — CID 7967034

IUPAC2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
SMILESCc1ccc(C)c(C=C(C(=O)NCCC(C)C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C22H34N2O2/c1-15(2)9-11-23-21(25)20(22(26)24-12-10-16(3)4)14-19-13-17(5)7-8-18(19)6/h7-8,13-16H,9-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyKMPZMFXAIYPXBW-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.01
Rot. Bonds9

About 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide

2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide (PubChem CID 7967034) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
PubChem CID7967034
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
SMILESCc1ccc(C)c(C=C(C(=O)NCCC(C)C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C22H34N2O2/c1-15(2)9-11-23-21(25)20(22(26)24-12-10-16(3)4)14-19-13-17(5)7-8-18(19)6/h7-8,13-16H,9-12H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyKMPZMFXAIYPXBW-UHFFFAOYSA-N
XLogP4.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-methylbutyl)-2-(naphthalen-1-ylmethylidene)propanediamide
CID 7967026
2-[(4-chlorophenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 2375739
(2Z)-2-[(2,5-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 87745866
2-[(2-ethoxyphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide
CID 5010674
5-methyl-2-(methylamino)-N-(3-methylbutyl)benzamide
CID 55083223
N,N'-bis(3-methylbutyl)-2-[(2-phenylpyrimidin-5-yl)methylidene]propanediamide
CID 55838959
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
CID 112973500
1-N-(3-methylbutyl)-3-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054298
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(3-methylbutyl)benzamide
CID 30686518
N'-(3-chloro-4-methylphenyl)-N-(3-methylbutyl)oxamide
CID 2290781
1-N-(3-methylbutyl)-4-N-(2,4,6-trimethylphenyl)benzene-1,4-dicarboxamide
CID 109048639
N'-(4-hydroxy-2-methylphenyl)-N-(3-methylbutyl)oxamide
CID 108509660

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide (CID 7967034) is 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide is Cc1ccc(C)c(C=C(C(=O)NCCC(C)C)C(=O)NCCC(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
The InChIKey is KMPZMFXAIYPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-15(2)9-11-23-21(25)20(22(26)24-12-10-16(3)4)14-19-13-17(5)7-8-18(19)6/h7-8,13-16H,9-12H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide?
2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide has a molecular weight of 358.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylidene]-N,N'-bis(3-methylbutyl)propanediamide is sourced from PubChem (CID 7967034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).