2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene

C20H25N3O3 — CID 143209178

IUPAC2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene
SMILESC=C.CNC(=O)c1ccccc1C(C)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3.C2H4/c1-12(14-7-5-6-8-15(14)18(22)19-2)13-9-10-16(20(3)4)17(11-13)21(23)24;1-2/h5-12H,1-4H3,(H,19,22);1-2H2
InChIKeyDDSCDVQJMHNOCQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.97
Rot. Bonds5

About 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene

2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene (PubChem CID 143209178) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene
PubChem CID143209178
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene
SMILESC=C.CNC(=O)c1ccccc1C(C)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3.C2H4/c1-12(14-7-5-6-8-15(14)18(22)19-2)13-9-10-16(20(3)4)17(11-13)21(23)24;1-2/h5-12H,1-4H3,(H,19,22);1-2H2
InChIKeyDDSCDVQJMHNOCQ-UHFFFAOYSA-N
XLogP3.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[1-[4-(azepan-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209121
ethene;2-[1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethyl]-N-methylbenzamide
CID 143209201
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-bromo-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9016525
(2S)-2-amino-2-[4-(dimethylamino)-3-nitrophenyl]ethanol
CID 66515040
4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
CID 46527614
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene?
The IUPAC name of 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene (CID 143209178) is 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene.
What is the SMILES notation for 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene?
The canonical SMILES for 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene is C=C.CNC(=O)c1ccccc1C(C)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene?
The InChIKey is DDSCDVQJMHNOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.C2H4/c1-12(14-7-5-6-8-15(14)18(22)19-2)13-9-10-16(20(3)4)17(11-13)21(23)24;1-2/h5-12H,1-4H3,(H,19,22);1-2H2.
What are the key properties of 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene?
2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene has a molecular weight of 355.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)-3-nitrophenyl]ethyl]-N-methylbenzamide;ethene is sourced from PubChem (CID 143209178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).