4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

C26H27F3N4O3 — CID 46371453

IUPAC4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])c1cccc(C)c1
InChIInChI=1S/C26H27F3N4O3/c1-3-32(22-7-4-6-18(2)16-22)15-5-14-30-23-13-8-19(17-24(23)33(35)36)25(34)31-21-11-9-20(10-12-21)26(27,28)29/h4,6-13,16-17,30H,3,5,14-15H2,1-2H3,(H,31,34)
InChIKeyLEMQYCBVZGNSFL-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.50
Rot. Bonds10

About 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 46371453) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID46371453
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])c1cccc(C)c1
InChIInChI=1S/C26H27F3N4O3/c1-3-32(22-7-4-6-18(2)16-22)15-5-14-30-23-13-8-19(17-24(23)33(35)36)25(34)31-21-11-9-20(10-12-21)26(27,28)29/h4,6-13,16-17,30H,3,5,14-15H2,1-2H3,(H,31,34)
InChIKeyLEMQYCBVZGNSFL-UHFFFAOYSA-N
XLogP6.50
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.50
H-Bond Donors ≤ 52
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-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
CID 126479522
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 44522366
4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 46371251
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
CID 5152612
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (CID 46371453) is 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is CCN(CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])c1cccc(C)c1.
What is the InChIKey of 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LEMQYCBVZGNSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-3-32(22-7-4-6-18(2)16-22)15-5-14-30-23-13-8-19(17-24(23)33(35)36)25(34)31-21-11-9-20(10-12-21)26(27,28)29/h4,6-13,16-17,30H,3,5,14-15H2,1-2H3,(H,31,34).
What are the key properties of 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 500.52 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46371453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).