N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

C20H23N5O4 — CID 3466247

IUPACN'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NN=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C20H23N5O4/c1-13-5-7-16(9-14(13)2)22-19(26)11-20(27)23-21-12-15-6-8-17(24(3)4)18(10-15)25(28)29/h5-10,12H,11H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyHRXKMMXJSCTEIF-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.76
Rot. Bonds7

About N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide

N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (PubChem CID 3466247) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
PubChem CID3466247
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
SMILESCc1ccc(NC(=O)CC(=O)NN=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C20H23N5O4/c1-13-5-7-16(9-14(13)2)22-19(26)11-20(27)23-21-12-15-6-8-17(24(3)4)18(10-15)25(28)29/h5-10,12H,11H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyHRXKMMXJSCTEIF-UHFFFAOYSA-N
XLogP2.76
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.76
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'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5222623
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
N'-[(4-tert-butylphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5024996
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6229195
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
4-tert-butyl-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9259568
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
N,N-dimethyl-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]-2-nitroaniline
CID 9059583
N-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 2883540

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The IUPAC name of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (CID 3466247) is N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.
What is the SMILES notation for N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The canonical SMILES for N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is Cc1ccc(NC(=O)CC(=O)NN=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
The InChIKey is HRXKMMXJSCTEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-13-5-7-16(9-14(13)2)22-19(26)11-20(27)23-21-12-15-6-8-17(24(3)4)18(10-15)25(28)29/h5-10,12H,11H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide?
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide has a molecular weight of 397.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 3466247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).