N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide

C20H22N4O4 — CID 4211406

IUPACN-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c1-13-5-4-6-17(15(13)3)22-19(25)9-10-20(26)23-21-12-16-8-7-14(2)18(11-16)24(27)28/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGSSCBCHERBOJLE-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.39
Rot. Bonds7

About N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide

N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 4211406) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
PubChem CID4211406
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4/c1-13-5-4-6-17(15(13)3)22-19(25)9-10-20(26)23-21-12-16-8-7-14(2)18(11-16)24(27)28/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGSSCBCHERBOJLE-UHFFFAOYSA-N
XLogP3.39
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
CID 4202685
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926783
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
CID 5005941
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
4-(4-hydroxy-3-methylphenyl)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide
CID 39358783
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide (CID 4211406) is N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide is Cc1ccc(C=NNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is GSSCBCHERBOJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13-5-4-6-17(15(13)3)22-19(25)9-10-20(26)23-21-12-16-8-7-14(2)18(11-16)24(27)28/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 382.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4211406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).