dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate

C32H44N2O5 — CID 91209434

IUPACdimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCC2CCCCC2CCN2CCC(Nc3ccc(C)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C32H44N2O5/c1-23-8-10-28(11-9-23)33-29-13-17-34(18-14-29)16-12-24-6-4-5-7-25(24)15-19-39-30-21-26(31(35)37-2)20-27(22-30)32(36)38-3/h8-11,20-22,24-25,29,33H,4-7,12-19H2,1-3H3
InChIKeyJRKDEPNQAPWZGY-UHFFFAOYSA-N
MW536.71 g/mol
LogP6.11
Rot. Bonds11

About dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate (PubChem CID 91209434) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
PubChem CID91209434
Molecular FormulaC32H44N2O5
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Namedimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCC2CCCCC2CCN2CCC(Nc3ccc(C)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C32H44N2O5/c1-23-8-10-28(11-9-23)33-29-13-17-34(18-14-29)16-12-24-6-4-5-7-25(24)15-19-39-30-21-26(31(35)37-2)20-27(22-30)32(36)38-3/h8-11,20-22,24-25,29,33H,4-7,12-19H2,1-3H3
InChIKeyJRKDEPNQAPWZGY-UHFFFAOYSA-N
XLogP6.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[2-[1-[2-[4-[[3-(4-methylphenyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate
CID 69145925
methyl 4-[(1-acetylpiperidin-4-yl)amino]benzoate
CID 43774274
1-[4-(4-methylanilino)piperidin-1-yl]ethanone
CID 5307205
N-[4-(cyclopentylamino)phenyl]-4-methylbenzamide
CID 112980589
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
2-[1-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethanol
CID 59714995
N-[4-(cycloheptylamino)phenyl]-3,5-dimethoxybenzamide
CID 112984993

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate (CID 91209434) is dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCC2CCCCC2CCN2CCC(Nc3ccc(C)cc3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is JRKDEPNQAPWZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-23-8-10-28(11-9-23)33-29-13-17-34(18-14-29)16-12-24-6-4-5-7-25(24)15-19-39-30-21-26(31(35)37-2)20-27(22-30)32(36)38-3/h8-11,20-22,24-25,29,33H,4-7,12-19H2,1-3H3.
What are the key properties of dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 536.71 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[2-[2-[4-(4-methylanilino)piperidin-1-yl]ethyl]cyclohexyl]ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 91209434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).