ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride

C27H30Cl2N2O2 — CID 86661881

IUPACethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(N2CCC([C@@H](N)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.Cl
InChIInChI=1S/C27H29ClN2O2.ClH/c1-2-32-27(31)21-9-13-23(14-10-21)30-17-15-20(16-18-30)26(29)25-6-4-3-5-24(25)19-7-11-22(28)12-8-19;/h3-14,20,26H,2,15-18,29H2,1H3;1H/t26-;/m1./s1
InChIKeyONZUGMRMQABEFJ-UFTMZEDQSA-N
MW485.46 g/mol
LogP6.52
Rot. Bonds6

About ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride

ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride (PubChem CID 86661881) has the molecular formula C27H30Cl2N2O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
PubChem CID86661881
Molecular FormulaC27H30Cl2N2O2
Molecular Weight485.46 g/mol
Exact Mass484.17
IUPAC Nameethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(N2CCC([C@@H](N)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.Cl
InChIInChI=1S/C27H29ClN2O2.ClH/c1-2-32-27(31)21-9-13-23(14-10-21)30-17-15-20(16-18-30)26(29)25-6-4-3-5-24(25)19-7-11-22(28)12-8-19;/h3-14,20,26H,2,15-18,29H2,1H3;1H/t26-;/m1./s1
InChIKeyONZUGMRMQABEFJ-UFTMZEDQSA-N
XLogP6.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride (CID 86661881) is ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride is CCOC(=O)c1ccc(N2CCC([C@@H](N)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.Cl.
What is the InChIKey of ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride?
The InChIKey is ONZUGMRMQABEFJ-UFTMZEDQSA-N. The full InChI is InChI=1S/C27H29ClN2O2.ClH/c1-2-32-27(31)21-9-13-23(14-10-21)30-17-15-20(16-18-30)26(29)25-6-4-3-5-24(25)19-7-11-22(28)12-8-19;/h3-14,20,26H,2,15-18,29H2,1H3;1H/t26-;/m1./s1.
What are the key properties of ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride?
ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride has a molecular weight of 485.46 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 86661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).