N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide

C18H17ClN4O4 — CID 3282009

IUPACN-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1
InChIInChI=1S/C18H17ClN4O4/c19-15-7-6-14(10-16(15)23(26)27)12-21-22-18(25)9-8-17(24)20-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,24)(H,22,25)
InChIKeyGYWZFIYXBFIZLT-UHFFFAOYSA-N
MW388.81 g/mol
LogP2.79
Rot. Bonds8

About N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide

N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 3282009) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
PubChem CID3282009
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC NameN-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1
InChIInChI=1S/C18H17ClN4O4/c19-15-7-6-14(10-16(15)23(26)27)12-21-22-18(25)9-8-17(24)20-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,24)(H,22,25)
InChIKeyGYWZFIYXBFIZLT-UHFFFAOYSA-N
XLogP2.79
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.79
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'}

Analyze N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
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
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148
N-benzyl-N'-[(3-methylphenyl)methylideneamino]butanediamide
CID 3285949
N-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 6878496
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide (CID 3282009) is N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide is O=C(CCC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is GYWZFIYXBFIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c19-15-7-6-14(10-16(15)23(26)27)12-21-22-18(25)9-8-17(24)20-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,24)(H,22,25).
What are the key properties of N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide?
N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 388.81 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3282009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).