N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide

C17H18N4O5 — CID 54488219

IUPACN-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide
SMILESCN(C)CCN(C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H18N4O5/c1-18(2)10-11-19(14-6-4-3-5-7-14)17(22)13-8-9-15(20(23)24)16(12-13)21(25)26/h3-9,12H,10-11H2,1-2H3
InChIKeyXTWJGHSPMQZPAD-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.71
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide

N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide (PubChem CID 54488219) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide
PubChem CID54488219
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide
SMILESCN(C)CCN(C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C17H18N4O5/c1-18(2)10-11-19(14-6-4-3-5-7-14)17(22)13-8-9-15(20(23)24)16(12-13)21(25)26/h3-9,12H,10-11H2,1-2H3
InChIKeyXTWJGHSPMQZPAD-UHFFFAOYSA-N
XLogP2.71
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-methyl-4-nitro-N-phenylbenzamide
CID 2987199
4-amino-N-ethyl-3-nitro-N-phenylbenzamide
CID 60650996
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
CID 54159508
4-[2-(dimethylamino)ethyl-phenylcarbamoyl]-3-methylbenzoic acid
CID 154868381
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
3-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide (CID 54488219) is N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide is CN(C)CCN(C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide?
The InChIKey is XTWJGHSPMQZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-18(2)10-11-19(14-6-4-3-5-7-14)17(22)13-8-9-15(20(23)24)16(12-13)21(25)26/h3-9,12H,10-11H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide?
N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide has a molecular weight of 358.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3,4-dinitro-N-phenylbenzamide is sourced from PubChem (CID 54488219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).