ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate

C22H32BrNO4 — CID 58892841

IUPACethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2c(Br)cc(C)cc2CC)CCC(OCC)CC1
InChIInChI=1S/C22H32BrNO4/c1-5-16-12-15(4)13-19(23)18(16)14-20(25)24-22(21(26)28-7-3)10-8-17(9-11-22)27-6-2/h12-13,17H,5-11,14H2,1-4H3,(H,24,25)
InChIKeySHSMTPHHCLLJTQ-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.26
Rot. Bonds8

About ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate

ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate (PubChem CID 58892841) has the molecular formula C22H32BrNO4 and a molecular weight of 454.41 g/mol. Its IUPAC name is ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
PubChem CID58892841
Molecular FormulaC22H32BrNO4
Molecular Weight454.41 g/mol
Exact Mass453.15
IUPAC Nameethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2c(Br)cc(C)cc2CC)CCC(OCC)CC1
InChIInChI=1S/C22H32BrNO4/c1-5-16-12-15(4)13-19(23)18(16)14-20(25)24-22(21(26)28-7-3)10-8-17(9-11-22)27-6-2/h12-13,17H,5-11,14H2,1-4H3,(H,24,25)
InChIKeySHSMTPHHCLLJTQ-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate (CID 58892841) is ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)Cc2c(Br)cc(C)cc2CC)CCC(OCC)CC1.
What is the InChIKey of ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
The InChIKey is SHSMTPHHCLLJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO4/c1-5-16-12-15(4)13-19(23)18(16)14-20(25)24-22(21(26)28-7-3)10-8-17(9-11-22)27-6-2/h12-13,17H,5-11,14H2,1-4H3,(H,24,25).
What are the key properties of ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(2-bromo-6-ethyl-4-methylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 58892841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).