N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide

C17H17FN4O4 — CID 31666263

IUPACN-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O4/c1-10-2-3-12(8-13(10)18)17(24)21-7-6-20-14-5-4-11(16(19)23)9-15(14)22(25)26/h2-5,8-9,20H,6-7H2,1H3,(H2,19,23)(H,21,24)
InChIKeyWMRMNAAOZDXYBE-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.98
Rot. Bonds7

About N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide

N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 31666263) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide
PubChem CID31666263
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC NameN-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O4/c1-10-2-3-12(8-13(10)18)17(24)21-7-6-20-14-5-4-11(16(19)23)9-15(14)22(25)26/h2-5,8-9,20H,6-7H2,1H3,(H2,19,23)(H,21,24)
InChIKeyWMRMNAAOZDXYBE-UHFFFAOYSA-N
XLogP1.98
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzamide
CID 9311170
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
CID 47061475
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide (CID 31666263) is N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is WMRMNAAOZDXYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-10-2-3-12(8-13(10)18)17(24)21-7-6-20-14-5-4-11(16(19)23)9-15(14)22(25)26/h2-5,8-9,20H,6-7H2,1H3,(H2,19,23)(H,21,24).
What are the key properties of N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide?
N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 360.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 31666263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).