4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol

C27H40N2O5 — CID 20816573

IUPAC4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCc1ccc(C(O)CNCC2CCCC(CNCC(O)c3ccc(O)c(CO)c3)C2)cc1CO
InChIInChI=1S/C27H40N2O5/c1-18-5-6-21(10-23(18)16-30)26(33)14-28-12-19-3-2-4-20(9-19)13-29-15-27(34)22-7-8-25(32)24(11-22)17-31/h5-8,10-11,19-20,26-34H,2-4,9,12-17H2,1H3
InChIKeyHLTCJHAMXZYFSG-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.44
Rot. Bonds12

About 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 20816573) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID20816573
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCc1ccc(C(O)CNCC2CCCC(CNCC(O)c3ccc(O)c(CO)c3)C2)cc1CO
InChIInChI=1S/C27H40N2O5/c1-18-5-6-21(10-23(18)16-30)26(33)14-28-12-19-3-2-4-20(9-19)13-29-15-27(34)22-7-8-25(32)24(11-22)17-31/h5-8,10-11,19-20,26-34H,2-4,9,12-17H2,1H3
InChIKeyHLTCJHAMXZYFSG-UHFFFAOYSA-N
XLogP2.44
TPSA125.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 52.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol (CID 20816573) is 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol is Cc1ccc(C(O)CNCC2CCCC(CNCC(O)c3ccc(O)c(CO)c3)C2)cc1CO.
What is the InChIKey of 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is HLTCJHAMXZYFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-18-5-6-21(10-23(18)16-30)26(33)14-28-12-19-3-2-4-20(9-19)13-29-15-27(34)22-7-8-25(32)24(11-22)17-31/h5-8,10-11,19-20,26-34H,2-4,9,12-17H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 472.63 g/mol, XLogP of 2.44, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[3-[[[2-hydroxy-2-[3-(hydroxymethyl)-4-methylphenyl]ethyl]amino]methyl]cyclohexyl]methylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 20816573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).