4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol

C32H48N2O4 — CID 68628104

IUPAC4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol
SMILESCN(Cc1cc(CC(N(C)C)C2(O)CCCCC2)ccc1O)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C32H48N2O4/c1-33(2)30(32(38)18-8-5-9-19-32)21-24-10-15-29(36)26(20-24)22-34(3)23-28(25-11-13-27(35)14-12-25)31(37)16-6-4-7-17-31/h10-15,20,28,30,35-38H,4-9,16-19,21-23H2,1-3H3
InChIKeyLSPIHCBPRRIRHP-UHFFFAOYSA-N
MW524.75 g/mol
LogP5.18
Rot. Bonds10

About 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol

4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol (PubChem CID 68628104) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol
PubChem CID68628104
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol
SMILESCN(Cc1cc(CC(N(C)C)C2(O)CCCCC2)ccc1O)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIInChI=1S/C32H48N2O4/c1-33(2)30(32(38)18-8-5-9-19-32)21-24-10-15-29(36)26(20-24)22-34(3)23-28(25-11-13-27(35)14-12-25)31(37)16-6-4-7-17-31/h10-15,20,28,30,35-38H,4-9,16-19,21-23H2,1-3H3
InChIKeyLSPIHCBPRRIRHP-UHFFFAOYSA-N
XLogP5.18
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol?
The IUPAC name of 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol (CID 68628104) is 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol.
What is the SMILES notation for 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol?
The canonical SMILES for 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol is CN(Cc1cc(CC(N(C)C)C2(O)CCCCC2)ccc1O)CC(c1ccc(O)cc1)C1(O)CCCCC1.
What is the InChIKey of 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol?
The InChIKey is LSPIHCBPRRIRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-33(2)30(32(38)18-8-5-9-19-32)21-24-10-15-29(36)26(20-24)22-34(3)23-28(25-11-13-27(35)14-12-25)31(37)16-6-4-7-17-31/h10-15,20,28,30,35-38H,4-9,16-19,21-23H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol?
4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol has a molecular weight of 524.75 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-(1-hydroxycyclohexyl)ethyl]-2-[[[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]phenol is sourced from PubChem (CID 68628104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).