N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide

C19H29N3O2 — CID 54784789

IUPACN-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide
SMILESCCCCC/C(C)=N/NC(=O)CCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H29N3O2/c1-5-6-7-8-16(4)21-22-19(24)12-11-18(23)20-17-10-9-14(2)15(3)13-17/h9-10,13H,5-8,11-12H2,1-4H3,(H,20,23)(H,22,24)/b21-16+
InChIKeyQFNRTKQIWDKEMZ-LTGZKZEYSA-N
MW331.46 g/mol
LogP4.09
Rot. Bonds9

About N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide

N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide (PubChem CID 54784789) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide
PubChem CID54784789
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide
SMILESCCCCC/C(C)=N/NC(=O)CCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H29N3O2/c1-5-6-7-8-16(4)21-22-19(24)12-11-18(23)20-17-10-9-14(2)15(3)13-17/h9-10,13H,5-8,11-12H2,1-4H3,(H,20,23)(H,22,24)/b21-16+
InChIKeyQFNRTKQIWDKEMZ-LTGZKZEYSA-N
XLogP4.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3,4-dimethylanilino)-4-oxobutan-2-ylidene]amino]pentanamide
CID 3923948
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-(3,4-dimethylphenyl)-N'-[(E)-1-phenylbutylideneamino]butanediamide
CID 6122698
N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide
CID 4549541
N-[1-(3,4-dimethylphenyl)ethylideneamino]undecanamide
CID 3644436
N-[(E)-hexan-2-ylideneamino]-3,4-dimethylbenzamide
CID 19685456
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
N-(hexan-2-ylideneamino)heptanamide
CID 4616391
N-(hexan-2-ylideneamino)octanamide
CID 4148475
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]heptanamide
CID 54790569

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide (CID 54784789) is N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide is CCCCC/C(C)=N/NC(=O)CCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide?
The InChIKey is QFNRTKQIWDKEMZ-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-5-6-7-8-16(4)21-22-19(24)12-11-18(23)20-17-10-9-14(2)15(3)13-17/h9-10,13H,5-8,11-12H2,1-4H3,(H,20,23)(H,22,24)/b21-16+.
What are the key properties of N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide?
N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide has a molecular weight of 331.46 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-[(E)-heptan-2-ylideneamino]butanediamide is sourced from PubChem (CID 54784789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).