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2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride

C40H57ClN2O4 — CID 54767254

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride
SMILESCC(C)N(CCOC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)C(C)C.Cl
InChIInChI=1S/C40H56N2O4.ClH/c1-30(2)42(31(3)4)28-29-46-38(44)39(5,6)33-21-19-32(20-22-33)37(43)18-13-25-41-26-23-36(24-27-41)40(45,34-14-9-7-10-15-34)35-16-11-8-12-17-35;/h7-12,14-17,19-22,30-31,36-37,43,45H,13,18,23-29H2,1-6H3;1H
InChIKeyZDTTXJJCWPKZCF-UHFFFAOYSA-N
MW665.36 g/mol
LogP7.51
Rot. Bonds15

About 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride

2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride (PubChem CID 54767254) has the molecular formula C40H57ClN2O4 and a molecular weight of 665.36 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride
PubChem CID54767254
Molecular FormulaC40H57ClN2O4
Molecular Weight665.36 g/mol
Exact Mass664.40
IUPAC Name2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride
SMILESCC(C)N(CCOC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)C(C)C.Cl
InChIInChI=1S/C40H56N2O4.ClH/c1-30(2)42(31(3)4)28-29-46-38(44)39(5,6)33-21-19-32(20-22-33)37(43)18-13-25-41-26-23-36(24-27-41)40(45,34-14-9-7-10-15-34)35-16-11-8-12-17-35;/h7-12,14-17,19-22,30-31,36-37,43,45H,13,18,23-29H2,1-6H3;1H
InChIKeyZDTTXJJCWPKZCF-UHFFFAOYSA-N
XLogP7.51
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.36
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride (CID 54767254) is 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride is CC(C)N(CCOC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1)C(C)C.Cl.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride?
The InChIKey is ZDTTXJJCWPKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O4.ClH/c1-30(2)42(31(3)4)28-29-46-38(44)39(5,6)33-21-19-32(20-22-33)37(43)18-13-25-41-26-23-36(24-27-41)40(45,34-14-9-7-10-15-34)35-16-11-8-12-17-35;/h7-12,14-17,19-22,30-31,36-37,43,45H,13,18,23-29H2,1-6H3;1H.
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride?
2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride has a molecular weight of 665.36 g/mol, XLogP of 7.51, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 54767254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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