N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide

C17H18N4O5 — CID 6875690

IUPACN-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C17H18N4O5/c1-11-3-4-13(9-12(11)2)19-15(22)6-7-16(23)20-18-10-14-5-8-17(26-14)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)/b18-10+
InChIKeyUKQWTRJZFLXIQL-VCHYOVAHSA-N
MW358.35 g/mol
LogP2.67
Rot. Bonds7

About N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide

N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide (PubChem CID 6875690) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
PubChem CID6875690
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C17H18N4O5/c1-11-3-4-13(9-12(11)2)19-15(22)6-7-16(23)20-18-10-14-5-8-17(26-14)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)/b18-10+
InChIKeyUKQWTRJZFLXIQL-VCHYOVAHSA-N
XLogP2.67
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 6871954
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
2-Methyl-N-(3-{N'-[(E)-(5-methylfuran-2-YL)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496243
4-(2-(2-Furylmethylene)hydrazino)-N-(3-methylphenyl)-4-oxobutanamide
CID 9643503
2-[(4-methylphenyl)amino]-N'-[(5-nitro-2-furyl)methylene]acetohydrazide
CID 5392442
(4Z)-2-(3,4-dimethylphenyl)-5-methyl-4-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]pyrazol-3-one
CID 5760042
2-(naphthalen-1-ylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 6884367
2-(naphthalen-2-ylamino)-N'-[(E)-(5-nitrofuran-2-yl)methylidene]acetohydrazide (non-preferred name)
CID 6884770
2-anilino-N'-({5-nitro-2-furyl}methylene)acetohydrazide
CID 9564693
N-(4-{[2-({5-nitro-2-furyl}methylene)hydrazino]carbonyl}phenyl)butanamide
CID 9635063
3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44568416

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide (CID 6875690) is N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide is Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide?
The InChIKey is UKQWTRJZFLXIQL-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11-3-4-13(9-12(11)2)19-15(22)6-7-16(23)20-18-10-14-5-8-17(26-14)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)/b18-10+.
What are the key properties of N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide?
N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide has a molecular weight of 358.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide is sourced from PubChem (CID 6875690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).