N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

C17H15ClN4O4 — CID 3896969

IUPACN'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCc1ccccc1NC(=O)CC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O4/c1-11-4-2-3-5-14(11)20-16(23)9-17(24)21-19-10-12-6-7-13(18)15(8-12)22(25)26/h2-8,10H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyFMEHHOQSVVWNPE-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.04
Rot. Bonds6

About N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide

N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (PubChem CID 3896969) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
PubChem CID3896969
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC NameN'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
SMILESCc1ccccc1NC(=O)CC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN4O4/c1-11-4-2-3-5-14(11)20-16(23)9-17(24)21-19-10-12-6-7-13(18)15(8-12)22(25)26/h2-8,10H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyFMEHHOQSVVWNPE-UHFFFAOYSA-N
XLogP3.04
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylaniline
CID 9014699
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
1-[(4-methyl-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926783
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135813958
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 135821567
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The IUPAC name of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide (CID 3896969) is N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The canonical SMILES for N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is Cc1ccccc1NC(=O)CC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
The InChIKey is FMEHHOQSVVWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c1-11-4-2-3-5-14(11)20-16(23)9-17(24)21-19-10-12-6-7-13(18)15(8-12)22(25)26/h2-8,10H,9H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide?
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide has a molecular weight of 374.78 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide is sourced from PubChem (CID 3896969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).