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

C18H17ClN4O4 — CID 4679765

IUPACN-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O4/c1-12-6-7-13(10-16(12)23(26)27)11-20-22-18(25)9-8-17(24)21-15-5-3-2-4-14(15)19/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyVUXBKLVWTLWFBV-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.43
Rot. Bonds7

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

N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 4679765) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
PubChem CID4679765
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC NameN-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN4O4/c1-12-6-7-13(10-16(12)23(26)27)11-20-22-18(25)9-8-17(24)21-15-5-3-2-4-14(15)19/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyVUXBKLVWTLWFBV-UHFFFAOYSA-N
XLogP3.43
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.43
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-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4211406
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N-(2-chlorophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]butanediamide
CID 3707643
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
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'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
CID 4202685
N-(2-chlorophenyl)-N'-[(4-hydroxyphenyl)methylideneamino]butanediamide
CID 3591287
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3282009
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide (CID 4679765) is N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide is Cc1ccc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is VUXBKLVWTLWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-12-6-7-13(10-16(12)23(26)27)11-20-22-18(25)9-8-17(24)21-15-5-3-2-4-14(15)19/h2-7,10-11H,8-9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide?
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 388.81 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4679765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).