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

C17H15ClN4O5 — CID 3277109

IUPACN'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15ClN4O5/c1-27-13-5-3-12(4-6-13)20-16(23)9-17(24)21-19-10-11-2-7-14(18)15(8-11)22(25)26/h2-8,10H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyOPYLNJQIORBPDX-UHFFFAOYSA-N
MW390.78 g/mol
LogP2.74
Rot. Bonds7

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

N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (PubChem CID 3277109) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
PubChem CID3277109
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC NameN'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15ClN4O5/c1-27-13-5-3-12(4-6-13)20-16(23)9-17(24)21-19-10-11-2-7-14(18)15(8-11)22(25)26/h2-8,10H,9H2,1H3,(H,20,23)(H,21,24)
InChIKeyOPYLNJQIORBPDX-UHFFFAOYSA-N
XLogP2.74
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135842138
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 126105215
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 4684439
1-(4-butoxyphenyl)-3-[(4-chloro-3-nitrophenyl)methylideneamino]urea
CID 19169360
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
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'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
N'-[(2-chlorophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3928053

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (CID 3277109) is N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is COc1ccc(NC(=O)CC(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The InChIKey is OPYLNJQIORBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5/c1-27-13-5-3-12(4-6-13)20-16(23)9-17(24)21-19-10-11-2-7-14(18)15(8-11)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-(4-methoxyphenyl)propanediamide?
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide has a molecular weight of 390.78 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 3277109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).