2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide

C27H36ClN3O3 — CID 54820691

IUPAC2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
SMILESCCCCCCOc1ccc(NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C27H36ClN3O3/c1-2-3-4-8-17-34-23-14-11-20(12-15-23)29-19-26(32)30-22-13-16-25(28)24(18-22)27(33)31-21-9-6-5-7-10-21/h11-16,18,21,29H,2-10,17,19H2,1H3,(H,30,32)(H,31,33)
InChIKeyMSJOFDRDOHSUOP-UHFFFAOYSA-N
MW486.06 g/mol
LogP6.41
Rot. Bonds12

About 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide

2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide (PubChem CID 54820691) has the molecular formula C27H36ClN3O3 and a molecular weight of 486.06 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
PubChem CID54820691
Molecular FormulaC27H36ClN3O3
Molecular Weight486.06 g/mol
Exact Mass485.24
IUPAC Name2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
SMILESCCCCCCOc1ccc(NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C27H36ClN3O3/c1-2-3-4-8-17-34-23-14-11-20(12-15-23)29-19-26(32)30-22-13-16-25(28)24(18-22)27(33)31-21-9-6-5-7-10-21/h11-16,18,21,29H,2-10,17,19H2,1H3,(H,30,32)(H,31,33)
InChIKeyMSJOFDRDOHSUOP-UHFFFAOYSA-N
XLogP6.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820151
2-chloro-N-cyclohexyl-5-[[2-[4-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54833128
2-chloro-N-cyclohexyl-5-[[2-(4-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54822256
5-[[2-(2-butoxyanilino)acetyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54828074
2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
CID 54841197
2-chloro-N-cyclohexyl-5-[[2-(4-phenoxyanilino)acetyl]amino]benzamide
CID 54812588
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54833298
2-chloro-N-cyclohexyl-5-(hexanoylamino)benzamide
CID 17188521
2-chloro-N-cyclohexyl-5-[[2-[4-(2-methylpropoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54833187
2-chloro-N-cyclohexyl-5-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]benzamide
CID 54833099
2-chloro-N-cyclohexyl-5-[[2-[3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54833292
2-chloro-5-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-cyclohexylbenzamide
CID 54832968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide (CID 54820691) is 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide is CCCCCCOc1ccc(NCC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
The InChIKey is MSJOFDRDOHSUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3/c1-2-3-4-8-17-34-23-14-11-20(12-15-23)29-19-26(32)30-22-13-16-25(28)24(18-22)27(33)31-21-9-6-5-7-10-21/h11-16,18,21,29H,2-10,17,19H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide?
2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide has a molecular weight of 486.06 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide is sourced from PubChem (CID 54820691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).