N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide

C22H27N3O3 — CID 5197278

IUPACN-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
SMILESCCCOc1ccccc1C=NNC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C22H27N3O3/c1-4-13-28-20-8-6-5-7-18(20)15-23-25-22(27)12-11-21(26)24-19-14-16(2)9-10-17(19)3/h5-10,14-15H,4,11-13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyMLKMJHCPQMGJIO-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.96
Rot. Bonds9

About N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide

N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide (PubChem CID 5197278) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
PubChem CID5197278
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
SMILESCCCOc1ccccc1C=NNC(=O)CCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C22H27N3O3/c1-4-13-28-20-8-6-5-7-18(20)15-23-25-22(27)12-11-21(26)24-19-14-16(2)9-10-17(19)3/h5-10,14-15H,4,11-13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyMLKMJHCPQMGJIO-UHFFFAOYSA-N
XLogP3.96
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-N'-[(2-ethoxyphenyl)methylideneamino]butanediamide
CID 3297111
N-(2,5-dimethylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3297104
N-(4-fluorophenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 4542662
N'-[(2-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 4023878
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3938688
N'-[(Z)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 126170691
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N'-[(3-butoxyphenyl)methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3365224
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460
N-(3,4-dimethylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 4659144
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide (CID 5197278) is N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide is CCCOc1ccccc1C=NNC(=O)CCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide?
The InChIKey is MLKMJHCPQMGJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-13-28-20-8-6-5-7-18(20)15-23-25-22(27)12-11-21(26)24-19-14-16(2)9-10-17(19)3/h5-10,14-15H,4,11-13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide?
N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide has a molecular weight of 381.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 5197278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).