N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide

C18H18N4O3 — CID 6798224

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
SMILESCN(C)c1ccc(C=CC=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O3/c1-21(2)16-9-5-14(6-10-16)4-3-13-19-20-18(23)15-7-11-17(12-8-15)22(24)25/h3-13H,1-2H3,(H,20,23)
InChIKeyPUWAKJHVFIDTJG-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.09
Rot. Bonds6

About N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide

N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide (PubChem CID 6798224) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
PubChem CID6798224
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
SMILESCN(C)c1ccc(C=CC=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O3/c1-21(2)16-9-5-14(6-10-16)4-3-13-19-20-18(23)15-7-11-17(12-8-15)22(24)25/h3-13H,1-2H3,(H,20,23)
InChIKeyPUWAKJHVFIDTJG-UHFFFAOYSA-N
XLogP3.09
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
2-methoxy-N-[3-(4-nitrophenyl)prop-2-enylideneamino]benzamide
CID 4584749
N-[(E)-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]pyridine-2-carboxamide
CID 139165605
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
N,N-dimethyl-4-[3-[(4-nitrophenyl)hydrazinylidene]but-1-enyl]aniline
CID 3300042
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 4064288
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
2-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 25271394
2-hydroxy-N-[(E)-[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-2,2-diphenylacetamide
CID 5338017
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide
CID 54611083

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide (CID 6798224) is N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide is CN(C)c1ccc(C=CC=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide?
The InChIKey is PUWAKJHVFIDTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-21(2)16-9-5-14(6-10-16)4-3-13-19-20-18(23)15-7-11-17(12-8-15)22(24)25/h3-13H,1-2H3,(H,20,23).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide has a molecular weight of 338.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 6798224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).