ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate

C21H27NO2 — CID 139893182

IUPACethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)C=C(N2CCCCC2)CC1
InChIInChI=1S/C21H27NO2/c1-3-24-21(23)19-12-11-18(22-13-5-4-6-14-22)15-20(19)17-9-7-16(2)8-10-17/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyAYUKYECLBCNWNC-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.48
Rot. Bonds4

About ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139893182) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139893182
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)C=C(N2CCCCC2)CC1
InChIInChI=1S/C21H27NO2/c1-3-24-21(23)19-12-11-18(22-13-5-4-6-14-22)15-20(19)17-9-7-16(2)8-10-17/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyAYUKYECLBCNWNC-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate (CID 139893182) is ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)C=C(N2CCCCC2)CC1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AYUKYECLBCNWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-24-21(23)19-12-11-18(22-13-5-4-6-14-22)15-20(19)17-9-7-16(2)8-10-17/h7-10,15H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-4-piperidin-1-ylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139893182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).