ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate

C22H31BrN2O2 — CID 25139193

IUPACethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C/C3=C(\Br)CCCCCC3)CC2)cc1
InChIInChI=1S/C22H31BrN2O2/c1-2-27-22(26)18-9-11-20(12-10-18)25-15-13-24(14-16-25)17-19-7-5-3-4-6-8-21(19)23/h9-12H,2-8,13-17H2,1H3/b21-19-
InChIKeyDUTHWPSHYGMTHO-VZCXRCSSSA-N
MW435.41 g/mol
LogP4.99
Rot. Bonds5

About ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate

ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 25139193) has the molecular formula C22H31BrN2O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
PubChem CID25139193
Molecular FormulaC22H31BrN2O2
Molecular Weight435.41 g/mol
Exact Mass434.16
IUPAC Nameethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C/C3=C(\Br)CCCCCC3)CC2)cc1
InChIInChI=1S/C22H31BrN2O2/c1-2-27-22(26)18-9-11-20(12-10-18)25-15-13-24(14-16-25)17-19-7-5-3-4-6-8-21(19)23/h9-12H,2-8,13-17H2,1H3/b21-19-
InChIKeyDUTHWPSHYGMTHO-VZCXRCSSSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155047586
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate (CID 25139193) is ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C/C3=C(\Br)CCCCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is DUTHWPSHYGMTHO-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H31BrN2O2/c1-2-27-22(26)18-9-11-20(12-10-18)25-15-13-24(14-16-25)17-19-7-5-3-4-6-8-21(19)23/h9-12H,2-8,13-17H2,1H3/b21-19-.
What are the key properties of ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 435.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 25139193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).