N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide

C12H18N4O3 — CID 112580559

IUPACN-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
SMILESCNc1c(C(=O)NCCN(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-13-11-9(5-4-6-10(11)16(18)19)12(17)14-7-8-15(2)3/h4-6,13H,7-8H2,1-3H3,(H,14,17)
InChIKeyNATDHAPARBOKPT-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.93
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide (PubChem CID 112580559) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
PubChem CID112580559
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
SMILESCNc1c(C(=O)NCCN(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-13-11-9(5-4-6-10(11)16(18)19)12(17)14-7-8-15(2)3/h4-6,13H,7-8H2,1-3H3,(H,14,17)
InChIKeyNATDHAPARBOKPT-UHFFFAOYSA-N
XLogP0.93
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-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

N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
N-[2-(dimethylamino)ethyl]-9-nitrothianthrene-1-carboxamide
CID 11523667
2-hydrazinyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitrobenzamide
CID 115937146
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289
N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 25395219
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115936633
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
N-[2-(dimethylamino)ethyl]-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 115937177

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide (CID 112580559) is N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide is CNc1c(C(=O)NCCN(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide?
The InChIKey is NATDHAPARBOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-13-11-9(5-4-6-10(11)16(18)19)12(17)14-7-8-15(2)3/h4-6,13H,7-8H2,1-3H3,(H,14,17).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 112580559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).