N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide

C14H17N3O2 — CID 4161729

IUPACN'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)NN=Cc1ccc(C)cc1
InChIInChI=1S/C14H17N3O2/c1-3-8-15-13(18)9-14(19)17-16-10-12-6-4-11(2)5-7-12/h3-7,10H,1,8-9H2,2H3,(H,15,18)(H,17,19)
InChIKeyZRYSKLNHBKIPSH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.14
Rot. Bonds6

About N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide

N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 4161729) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
PubChem CID4161729
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)NN=Cc1ccc(C)cc1
InChIInChI=1S/C14H17N3O2/c1-3-8-15-13(18)9-14(19)17-16-10-12-6-4-11(2)5-7-12/h3-7,10H,1,8-9H2,2H3,(H,15,18)(H,17,19)
InChIKeyZRYSKLNHBKIPSH-UHFFFAOYSA-N
XLogP1.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 94847475
N'-[(3-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 15945666
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 135698718
4-methyl-N-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3859238
[2-(4-methylanilino)-2-oxoethyl] 4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoate
CID 126219491
N'-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enylpropanediamide
CID 94837275
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
N'-[(E)-(4-tert-butylphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 21212825
N-(3,4-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 4571509
3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 126126523

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide (CID 4161729) is N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)NN=Cc1ccc(C)cc1.
What is the InChIKey of N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is ZRYSKLNHBKIPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-8-15-13(18)9-14(19)17-16-10-12-6-4-11(2)5-7-12/h3-7,10H,1,8-9H2,2H3,(H,15,18)(H,17,19).
What are the key properties of N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 259.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 4161729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).