ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

C28H35ClN2O3 — CID 154679004

IUPACethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CO)C3)CC2)cc1
InChIInChI=1S/C28H35ClN2O3/c1-3-34-27(33)22-6-10-25(11-7-22)31-16-14-30(15-17-31)19-23-18-28(2,20-32)13-12-26(23)21-4-8-24(29)9-5-21/h4-11,32H,3,12-20H2,1-2H3
InChIKeyXFGJYUNYDNIFRK-UHFFFAOYSA-N
MW483.05 g/mol
LogP5.28
Rot. Bonds7

About ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 154679004) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
PubChem CID154679004
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CO)C3)CC2)cc1
InChIInChI=1S/C28H35ClN2O3/c1-3-34-27(33)22-6-10-25(11-7-22)31-16-14-30(15-17-31)19-23-18-28(2,20-32)13-12-26(23)21-4-8-24(29)9-5-21/h4-11,32H,3,12-20H2,1-2H3
InChIKeyXFGJYUNYDNIFRK-UHFFFAOYSA-N
XLogP5.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 164982138
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155047586
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162372942
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 175892841
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 160831201
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25139193
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-(aminomethyl)-2-methyl-N-[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]aniline;tert-butyl N-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate;4-[4-[[2-(4-chlorophenyl)-5-ethyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide;ethyl 4-[4-[[2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 164967932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate (CID 154679004) is ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CO)C3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is XFGJYUNYDNIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-3-34-27(33)22-6-10-25(11-7-22)31-16-14-30(15-17-31)19-23-18-28(2,20-32)13-12-26(23)21-4-8-24(29)9-5-21/h4-11,32H,3,12-20H2,1-2H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 483.05 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 154679004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).