N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide

C18H20N4O2 — CID 4039695

IUPACN-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2cccnc2)cc1C
InChIInChI=1S/C18H20N4O2/c1-13-5-6-16(10-14(13)2)21-17(23)7-8-18(24)22-20-12-15-4-3-9-19-11-15/h3-6,9-12H,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyJAGKHBWTBQJHOY-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.57
Rot. Bonds6

About N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide

N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide (PubChem CID 4039695) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
PubChem CID4039695
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2cccnc2)cc1C
InChIInChI=1S/C18H20N4O2/c1-13-5-6-16(10-14(13)2)21-17(23)7-8-18(24)22-20-12-15-4-3-9-19-11-15/h3-6,9-12H,7-8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyJAGKHBWTBQJHOY-UHFFFAOYSA-N
XLogP2.57
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.57
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-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 3988560
N'-[(3-chlorophenyl)methylideneamino]-N-(3,4-dimethylphenyl)butanediamide
CID 5230931
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
N-(3,4-dimethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]butanediamide
CID 3355238
4-(3-methylanilino)-N-[(E)-pyridin-3-ylmethylideneamino]butanamide
CID 6898309
N-(3,4-dimethylphenyl)-N'-[(4-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4082454
N-(2-chlorophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 4633351
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044
N-(3,4-dimethylphenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 4659144
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
4-(propanoylamino)-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 6875653

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide (CID 4039695) is N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide is Cc1ccc(NC(=O)CCC(=O)NN=Cc2cccnc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
The InChIKey is JAGKHBWTBQJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-13-5-6-16(10-14(13)2)21-17(23)7-8-18(24)22-20-12-15-4-3-9-19-11-15/h3-6,9-12H,7-8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide?
N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide has a molecular weight of 324.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide is sourced from PubChem (CID 4039695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).