N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide

C16H17N3O3 — CID 6053974

IUPACN'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C\c2ccco2)cc1
InChIInChI=1S/C16H17N3O3/c1-12-4-6-13(7-5-12)18-15(20)8-9-16(21)19-17-11-14-3-2-10-22-14/h2-7,10-11H,8-9H2,1H3,(H,18,20)(H,19,21)/b17-11-
InChIKeyDBNBQHNMQGWRSH-BOPFTXTBSA-N
MW299.33 g/mol
LogP2.46
Rot. Bonds6

About N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide

N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide (PubChem CID 6053974) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
PubChem CID6053974
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C\c2ccco2)cc1
InChIInChI=1S/C16H17N3O3/c1-12-4-6-13(7-5-12)18-15(20)8-9-16(21)19-17-11-14-3-2-10-22-14/h2-7,10-11H,8-9H2,1H3,(H,18,20)(H,19,21)/b17-11-
InChIKeyDBNBQHNMQGWRSH-BOPFTXTBSA-N
XLogP2.46
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.46
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'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
N-(4-ethoxyphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3584762
N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 4164018
N,N'-bis(furan-2-ylmethylideneamino)decanediamide
CID 5226719
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801
(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
CID 45050499
N-[(Z)-furan-2-ylmethylideneamino]-4-(propanoylamino)benzamide
CID 5416550
N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6897558
N'-[(2-fluorophenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 4619789
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
N-(4-bromophenyl)-2-[2-(furan-2-ylmethylidene)hydrazinyl]acetamide
CID 5151377
N'-[(3-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 5041906

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide?
The IUPAC name of N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide (CID 6053974) is N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide is Cc1ccc(NC(=O)CCC(=O)N/N=C\c2ccco2)cc1.
What is the InChIKey of N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide?
The InChIKey is DBNBQHNMQGWRSH-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-12-4-6-13(7-5-12)18-15(20)8-9-16(21)19-17-11-14-3-2-10-22-14/h2-7,10-11H,8-9H2,1H3,(H,18,20)(H,19,21)/b17-11-.
What are the key properties of N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide?
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide has a molecular weight of 299.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 6053974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).