N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide

C18H19N3O4 — CID 43912124

IUPACN-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide
SMILESCN(C)C(=O)CCc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-20(2)17(22)11-10-13-6-5-7-14(12-13)19-18(23)15-8-3-4-9-16(15)21(24)25/h3-9,12H,10-11H2,1-2H3,(H,19,23)
InChIKeyGLRSOMCFTFJQTQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.87
Rot. Bonds6

About N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide

N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide (PubChem CID 43912124) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide
PubChem CID43912124
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide
SMILESCN(C)C(=O)CCc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-20(2)17(22)11-10-13-6-5-7-14(12-13)19-18(23)15-8-3-4-9-16(15)21(24)25/h3-9,12H,10-11H2,1-2H3,(H,19,23)
InChIKeyGLRSOMCFTFJQTQ-UHFFFAOYSA-N
XLogP2.87
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
2-anilino-N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]benzamide
CID 54784880
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
CID 43068636
N-(3-ethylphenyl)-2-hydroxy-3-nitrobenzamide
CID 102740871
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
N-[3-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840675
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859459

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide (CID 43912124) is N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide is CN(C)C(=O)CCc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide?
The InChIKey is GLRSOMCFTFJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-20(2)17(22)11-10-13-6-5-7-14(12-13)19-18(23)15-8-3-4-9-16(15)21(24)25/h3-9,12H,10-11H2,1-2H3,(H,19,23).
What are the key properties of N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide?
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 43912124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).