N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide

C18H19FN4O5 — CID 60598595

IUPACN-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19FN4O5/c1-20(2)6-7-21(12-13-4-3-5-15(19)8-13)18(24)14-9-16(22(25)26)11-17(10-14)23(27)28/h3-5,8-11H,6-7,12H2,1-2H3
InChIKeyDNQJDOOLLJPHGO-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.85
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide

N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide (PubChem CID 60598595) has the molecular formula C18H19FN4O5 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide
PubChem CID60598595
Molecular FormulaC18H19FN4O5
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide
SMILESCN(C)CCN(Cc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19FN4O5/c1-20(2)6-7-21(12-13-4-3-5-15(19)8-13)18(24)14-9-16(22(25)26)11-17(10-14)23(27)28/h3-5,8-11H,6-7,12H2,1-2H3
InChIKeyDNQJDOOLLJPHGO-UHFFFAOYSA-N
XLogP2.85
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.85
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-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-methylsulfonylbenzamide
CID 51127416
1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
CID 86862869
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 60598900
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
[2-[(3-fluorophenyl)methyl-methylamino]-5-nitrophenyl]methanol
CID 28963677
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
N-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-iodo-4-nitrobenzamide
CID 60622808
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8961793
N-[(3-fluorophenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
CID 78781868

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide (CID 60598595) is N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide is CN(C)CCN(Cc1cccc(F)c1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide?
The InChIKey is DNQJDOOLLJPHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O5/c1-20(2)6-7-21(12-13-4-3-5-15(19)8-13)18(24)14-9-16(22(25)26)11-17(10-14)23(27)28/h3-5,8-11H,6-7,12H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide has a molecular weight of 390.37 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 60598595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).