N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide

C21H22Cl3N3O2 — CID 54816369

IUPACN-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide
SMILESO=C(CNc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H22Cl3N3O2/c22-16-10-18(24)19(11-17(16)23)25-12-20(28)26-15-8-4-5-13(9-15)21(29)27-14-6-2-1-3-7-14/h4-5,8-11,14,25H,1-3,6-7,12H2,(H,26,28)(H,27,29)
InChIKeyRPNUNWYNPNJWAY-UHFFFAOYSA-N
MW454.79 g/mol
LogP5.76
Rot. Bonds6

About N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide

N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide (PubChem CID 54816369) has the molecular formula C21H22Cl3N3O2 and a molecular weight of 454.79 g/mol. Its IUPAC name is N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide
PubChem CID54816369
Molecular FormulaC21H22Cl3N3O2
Molecular Weight454.79 g/mol
Exact Mass453.08
IUPAC NameN-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide
SMILESO=C(CNc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H22Cl3N3O2/c22-16-10-18(24)19(11-17(16)23)25-12-20(28)26-15-8-4-5-13(9-15)21(29)27-14-6-2-1-3-7-14/h4-5,8-11,14,25H,1-3,6-7,12H2,(H,26,28)(H,27,29)
InChIKeyRPNUNWYNPNJWAY-UHFFFAOYSA-N
XLogP5.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54831035
3-[[2-(3-benzamidoanilino)acetyl]amino]-N-cyclohexylbenzamide
CID 54839098
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54831344
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54831343
3-(4-chlorobutanoylamino)-N-cyclohexylbenzamide
CID 17170672
N,N'-bis[3-(cyclohexylcarbamoyl)phenyl]decanediamide
CID 17170648
4-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54844186
3-[[2-[4-(butanoylamino)anilino]-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54831098
4-[[2-(3-chloro-2-methylanilino)acetyl]amino]-N-cyclohexylbenzamide
CID 54814827
3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54830996
N-cyclohexyl-3-[[2-[3-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54831160
N-cyclohexyl-3-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]benzamide
CID 54822775

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide?
The IUPAC name of N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide (CID 54816369) is N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide is O=C(CNc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide?
The InChIKey is RPNUNWYNPNJWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O2/c22-16-10-18(24)19(11-17(16)23)25-12-20(28)26-15-8-4-5-13(9-15)21(29)27-14-6-2-1-3-7-14/h4-5,8-11,14,25H,1-3,6-7,12H2,(H,26,28)(H,27,29).
What are the key properties of N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide?
N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide has a molecular weight of 454.79 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[2-(2,4,5-trichloroanilino)acetyl]amino]benzamide is sourced from PubChem (CID 54816369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).