methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride

C27H45ClN2O2 — CID 69219040

IUPACmethyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride
SMILESCCCCN1CCN(c2cc(CC(=O)OC)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C27H44N2O2.ClH/c1-6-7-14-28-15-17-29(18-16-28)25-19-21(20-26(30)31-5)8-13-24(25)22-9-11-23(12-10-22)27(2,3)4;/h8,13,19,22-23H,6-7,9-12,14-18,20H2,1-5H3;1H
InChIKeyQPWZQKHZDKSMMH-UHFFFAOYSA-N
MW465.12 g/mol
LogP6.07
Rot. Bonds7

About methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride

methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride (PubChem CID 69219040) has the molecular formula C27H45ClN2O2 and a molecular weight of 465.12 g/mol. Its IUPAC name is methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride
PubChem CID69219040
Molecular FormulaC27H45ClN2O2
Molecular Weight465.12 g/mol
Exact Mass464.32
IUPAC Namemethyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride
SMILESCCCCN1CCN(c2cc(CC(=O)OC)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C27H44N2O2.ClH/c1-6-7-14-28-15-17-29(18-16-28)25-19-21(20-26(30)31-5)8-13-24(25)22-9-11-23(12-10-22)27(2,3)4;/h8,13,19,22-23H,6-7,9-12,14-18,20H2,1-5H3;1H
InChIKeyQPWZQKHZDKSMMH-UHFFFAOYSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.12
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride (CID 69219040) is methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride is CCCCN1CCN(c2cc(CC(=O)OC)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride?
The InChIKey is QPWZQKHZDKSMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O2.ClH/c1-6-7-14-28-15-17-29(18-16-28)25-19-21(20-26(30)31-5)8-13-24(25)22-9-11-23(12-10-22)27(2,3)4;/h8,13,19,22-23H,6-7,9-12,14-18,20H2,1-5H3;1H.
What are the key properties of methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride?
methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride has a molecular weight of 465.12 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenyl]acetate;hydrochloride is sourced from PubChem (CID 69219040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).