2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride

C98H136Cl4N10O5 — CID 162190755

IUPAC2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride
SMILESCCc1cnc(N2CCC(C)CC2)nc1.CCc1cnc(N2CCC(Oc3ccc(CC4CCCCC4)cc3Cl)CC2)nc1.CCc1cnc(N2CCC(Oc3ccc(CC4CCCCC4)cc3Cl)CC2)nc1.Cl.Oc1ccc(CC2CCCCC2)cc1.Oc1ccc(CC2CCCCC2)cc1Cl.Oc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/2C24H32ClN3O.C13H17ClO.C13H18O.C12H19N3.C12H17NO.ClH/c2*1-2-18-16-26-24(27-17-18)28-12-10-21(11-13-28)29-23-9-8-20(15-22(23)25)14-19-6-4-3-5-7-19;14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-3-11-8-13-12(14-9-11)15-6-4-10(2)5-7-15;14-12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;/h2*8-9,15-17,19,21H,2-7,10-14H2,1H3;6-7,9-10,15H,1-5,8H2;6-9,11,14H,1-5,10H2;8-10H,3-7H2,1-2H3;1-4,11,13-14H,5-9H2;1H
InChIKeyWASFQVVERBWGDV-UHFFFAOYSA-N
MW1676.04 g/mol
LogP24.04
Rot. Bonds20

About 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride

2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride (PubChem CID 162190755) has the molecular formula C98H136Cl4N10O5 and a molecular weight of 1676.04 g/mol. Its IUPAC name is 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride
PubChem CID162190755
Molecular FormulaC98H136Cl4N10O5
Molecular Weight1676.04 g/mol
Exact Mass1672.94
IUPAC Name2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride
SMILESCCc1cnc(N2CCC(C)CC2)nc1.CCc1cnc(N2CCC(Oc3ccc(CC4CCCCC4)cc3Cl)CC2)nc1.CCc1cnc(N2CCC(Oc3ccc(CC4CCCCC4)cc3Cl)CC2)nc1.Cl.Oc1ccc(CC2CCCCC2)cc1.Oc1ccc(CC2CCCCC2)cc1Cl.Oc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/2C24H32ClN3O.C13H17ClO.C13H18O.C12H19N3.C12H17NO.ClH/c2*1-2-18-16-26-24(27-17-18)28-12-10-21(11-13-28)29-23-9-8-20(15-22(23)25)14-19-6-4-3-5-7-19;14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-3-11-8-13-12(14-9-11)15-6-4-10(2)5-7-15;14-12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;/h2*8-9,15-17,19,21H,2-7,10-14H2,1H3;6-7,9-10,15H,1-5,8H2;6-9,11,14H,1-5,10H2;8-10H,3-7H2,1-2H3;1-4,11,13-14H,5-9H2;1H
InChIKeyWASFQVVERBWGDV-UHFFFAOYSA-N
XLogP24.04
TPSA178.24 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.04
LogP ≤ 524.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride?
The IUPAC name of 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride (CID 162190755) is 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride.
What is the SMILES notation for 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride?
The canonical SMILES for 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride is CCc1cnc(N2CCC(C)CC2)nc1.CCc1cnc(N2CCC(Oc3ccc(CC4CCCCC4)cc3Cl)CC2)nc1.CCc1cnc(N2CCC(Oc3ccc(CC4CCCCC4)cc3Cl)CC2)nc1.Cl.Oc1ccc(CC2CCCCC2)cc1.Oc1ccc(CC2CCCCC2)cc1Cl.Oc1ccc(CC2CCNCC2)cc1.
What is the InChIKey of 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride?
The InChIKey is WASFQVVERBWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32ClN3O.C13H17ClO.C13H18O.C12H19N3.C12H17NO.ClH/c2*1-2-18-16-26-24(27-17-18)28-12-10-21(11-13-28)29-23-9-8-20(15-22(23)25)14-19-6-4-3-5-7-19;14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-3-11-8-13-12(14-9-11)15-6-4-10(2)5-7-15;14-12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;/h2*8-9,15-17,19,21H,2-7,10-14H2,1H3;6-7,9-10,15H,1-5,8H2;6-9,11,14H,1-5,10H2;8-10H,3-7H2,1-2H3;1-4,11,13-14H,5-9H2;1H.
What are the key properties of 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride?
2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride has a molecular weight of 1676.04 g/mol, XLogP of 24.04, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclohexylmethyl)phenol;bis(2-[4-[2-chloro-4-(cyclohexylmethyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine);4-(cyclohexylmethyl)phenol;5-ethyl-2-(4-methylpiperidin-1-yl)pyrimidine;4-(piperidin-4-ylmethyl)phenol;hydrochloride is sourced from PubChem (CID 162190755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).