2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide

C27H35ClN4O3 — CID 54841197

IUPAC2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C27H35ClN4O3/c1-2-3-5-13-25(33)30-21-12-8-11-20(16-21)29-18-26(34)31-22-14-15-24(28)23(17-22)27(35)32-19-9-6-4-7-10-19/h8,11-12,14-17,19,29H,2-7,9-10,13,18H2,1H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyZNALDEHOUIYZGH-UHFFFAOYSA-N
MW499.06 g/mol
LogP5.97
Rot. Bonds11

About 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide

2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide (PubChem CID 54841197) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
PubChem CID54841197
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Name2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C27H35ClN4O3/c1-2-3-5-13-25(33)30-21-12-8-11-20(16-21)29-18-26(34)31-22-14-15-24(28)23(17-22)27(35)32-19-9-6-4-7-10-19/h8,11-12,14-17,19,29H,2-7,9-10,13,18H2,1H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyZNALDEHOUIYZGH-UHFFFAOYSA-N
XLogP5.97
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide with MolForge

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Related Compounds

2-chloro-N-cyclohexyl-5-(hexanoylamino)benzamide
CID 17188521
2-chloro-N-cyclohexyl-5-[[2-[3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54833292
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54833099
5-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54833038
2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820691
2-chloro-N-cyclohexyl-5-[[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832945
5-[[2-(2-butoxyanilino)acetyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54828074
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54833006
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
CID 54789372
2-chloro-N-cyclohexyl-5-[4-(methylamino)butanoylamino]benzamide
CID 119743114
2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54832968
2-chloro-N-cyclohexyl-5-[[2-(naphthalen-1-ylamino)-2-oxoethyl]amino]benzamide
CID 54832996

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide (CID 54841197) is 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide is CCCCCC(=O)Nc1cccc(NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)c1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide?
The InChIKey is ZNALDEHOUIYZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-2-3-5-13-25(33)30-21-12-8-11-20(16-21)29-18-26(34)31-22-14-15-24(28)23(17-22)27(35)32-19-9-6-4-7-10-19/h8,11-12,14-17,19,29H,2-7,9-10,13,18H2,1H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide?
2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide has a molecular weight of 499.06 g/mol, XLogP of 5.97, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide is sourced from PubChem (CID 54841197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).