N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide

C21H25N3O2 — CID 3462359

IUPACN-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide
SMILESCCC(=NNC(=O)CCC(=O)Nc1ccc(C)cc1C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-4-18(17-8-6-5-7-9-17)23-24-21(26)13-12-20(25)22-19-11-10-15(2)14-16(19)3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyACEKQUGXYDDUKM-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.95
Rot. Bonds7

About N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide

N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide (PubChem CID 3462359) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide
PubChem CID3462359
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide
SMILESCCC(=NNC(=O)CCC(=O)Nc1ccc(C)cc1C)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-4-18(17-8-6-5-7-9-17)23-24-21(26)13-12-20(25)22-19-11-10-15(2)14-16(19)3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyACEKQUGXYDDUKM-UHFFFAOYSA-N
XLogP3.95
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenyl)-N'-[(E)-1-(4-hydroxyphenyl)propylideneamino]butanediamide
CID 135560053
N-(2,4-dimethylphenyl)-N'-[(Z)-1-(4-hydroxyphenyl)propylideneamino]butanediamide
CID 136893033
N-(2,5-dimethylphenyl)-N'-(1-phenylbutylideneamino)butanediamide
CID 3323455
N-(2,5-dimethylphenyl)-N'-[(E)-1-(4-hydroxyphenyl)propylideneamino]butanediamide
CID 135560229
N-(2-methoxyphenyl)-N'-[(Z)-1-phenylpropylideneamino]butanediamide
CID 6034251
N-(4-chloro-2-methylphenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6110651
N-(4-bromophenyl)-N'-(1-phenylpropylideneamino)butanediamide
CID 3266986
N-(4-fluorophenyl)-N'-[(E)-1-phenylpropylideneamino]butanediamide
CID 7534633
N-(1-phenylpropylideneamino)pentanamide
CID 4996868
N'-[(E)-1-(4-hydroxyphenyl)propylideneamino]-N-phenylbutanediamide
CID 135560062
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
3-phenyl-N-(1-phenylpropylideneamino)propanamide
CID 5163167

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide (CID 3462359) is N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide is CCC(=NNC(=O)CCC(=O)Nc1ccc(C)cc1C)c1ccccc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide?
The InChIKey is ACEKQUGXYDDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-18(17-8-6-5-7-9-17)23-24-21(26)13-12-20(25)22-19-11-10-15(2)14-16(19)3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide?
N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide has a molecular weight of 351.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide is sourced from PubChem (CID 3462359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).