4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide

C18H17N3O3 — CID 840697

IUPAC4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide
SMILESCC(C=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)=Cc1ccccc1
InChIInChI=1S/C18H17N3O3/c1-13(10-15-6-4-3-5-7-15)12-19-20-18(22)16-9-8-14(2)17(11-16)21(23)24/h3-12H,1-2H3,(H,20,22)
InChIKeyKEILXWCIOUGCMD-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.72
Rot. Bonds5

About 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide

4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide (PubChem CID 840697) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide
PubChem CID840697
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide
SMILESCC(C=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)=Cc1ccccc1
InChIInChI=1S/C18H17N3O3/c1-13(10-15-6-4-3-5-7-15)12-19-20-18(22)16-9-8-14(2)17(11-16)21(23)24/h3-12H,1-2H3,(H,20,22)
InChIKeyKEILXWCIOUGCMD-UHFFFAOYSA-N
XLogP3.72
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 4175979
4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
CID 4992435
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
3-bromo-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6155802
4-tert-butyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]benzamide
CID 3833151
N-[(4-hydroxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 3317117
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6273667
3,4-dimethoxy-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6874229
N-[(Z)-(2-bromophenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 94847876
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6009398

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide (CID 840697) is 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide is CC(C=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)=Cc1ccccc1.
What is the InChIKey of 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide?
The InChIKey is KEILXWCIOUGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13(10-15-6-4-3-5-7-15)12-19-20-18(22)16-9-8-14(2)17(11-16)21(23)24/h3-12H,1-2H3,(H,20,22).
What are the key properties of 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide?
4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide has a molecular weight of 323.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-nitrobenzamide is sourced from PubChem (CID 840697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).