2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide

C24H27ClN2O3 — CID 17227189

IUPAC2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C24H27ClN2O3/c1-2-30-20-12-8-17(9-13-20)10-15-23(28)26-19-11-14-22(25)21(16-19)24(29)27-18-6-4-3-5-7-18/h8-16,18H,2-7H2,1H3,(H,26,28)(H,27,29)/b15-10+
InChIKeyBOAOHCOSTSJMSP-XNTDXEJSSA-N
MW426.94 g/mol
LogP5.45
Rot. Bonds7

About 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide

2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17227189) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
PubChem CID17227189
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C24H27ClN2O3/c1-2-30-20-12-8-17(9-13-20)10-15-23(28)26-19-11-14-22(25)21(16-19)24(29)27-18-6-4-3-5-7-18/h8-16,18H,2-7H2,1H3,(H,26,28)(H,27,29)/b15-10+
InChIKeyBOAOHCOSTSJMSP-XNTDXEJSSA-N
XLogP5.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclohexyl-5-(hexanoylamino)benzamide
CID 17188521
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820691
2-chloro-N-cyclohexyl-5-[4-(methylamino)butanoylamino]benzamide
CID 119743114
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
2-chloro-N-cyclohexyl-5-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17188518
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
2-chloro-N-cyclohexyl-5-[[2-[4-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54833128

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide (CID 17227189) is 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide is CCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is BOAOHCOSTSJMSP-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-2-30-20-12-8-17(9-13-20)10-15-23(28)26-19-11-14-22(25)21(16-19)24(29)27-18-6-4-3-5-7-18/h8-16,18H,2-7H2,1H3,(H,26,28)(H,27,29)/b15-10+.
What are the key properties of 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide?
2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 426.94 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17227189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).