N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide

C17H18N4O3 — CID 4064288

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NN=Cc2ccc(N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-12-4-7-14(10-16(12)21(23)24)17(22)19-18-11-13-5-8-15(9-6-13)20(2)3/h4-11H,1-3H3,(H,19,22)
InChIKeyZMITTXUYBGILMG-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.73
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide

N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 4064288) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID4064288
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NN=Cc2ccc(N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-12-4-7-14(10-16(12)21(23)24)17(22)19-18-11-13-5-8-15(9-6-13)20(2)3/h4-11H,1-3H3,(H,19,22)
InChIKeyZMITTXUYBGILMG-UHFFFAOYSA-N
XLogP2.73
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6273667
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6009398
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
3-chloro-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9174858
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-hydroxy-3,5-di(125I)iodo(125I2)benzamide
CID 13443214
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 135716656
N-[(4-acetamidophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 4105739

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide (CID 4064288) is N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NN=Cc2ccc(N(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is ZMITTXUYBGILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12-4-7-14(10-16(12)21(23)24)17(22)19-18-11-13-5-8-15(9-6-13)20(2)3/h4-11H,1-3H3,(H,19,22).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide?
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 326.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4064288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).