2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol

C23H46N2O4 — CID 21305370

IUPAC2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol
SMILESCC1CC(CC2CCC(N(CCO)CCO)C(C)C2)CCC1N(CCO)CCO
InChIInChI=1S/C23H46N2O4/c1-18-15-20(3-5-22(18)24(7-11-26)8-12-27)17-21-4-6-23(19(2)16-21)25(9-13-28)10-14-29/h18-23,26-29H,3-17H2,1-2H3
InChIKeyBXZDEKNTQJYOPU-UHFFFAOYSA-N
MW414.63 g/mol
LogP1.56
Rot. Bonds12

About 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol

2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 21305370) has the molecular formula C23H46N2O4 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol
PubChem CID21305370
Molecular FormulaC23H46N2O4
Molecular Weight414.63 g/mol
Exact Mass414.35
IUPAC Name2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol
SMILESCC1CC(CC2CCC(N(CCO)CCO)C(C)C2)CCC1N(CCO)CCO
InChIInChI=1S/C23H46N2O4/c1-18-15-20(3-5-22(18)24(7-11-26)8-12-27)17-21-4-6-23(19(2)16-21)25(9-13-28)10-14-29/h18-23,26-29H,3-17H2,1-2H3
InChIKeyBXZDEKNTQJYOPU-UHFFFAOYSA-N
XLogP1.56
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol (CID 21305370) is 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol is CC1CC(CC2CCC(N(CCO)CCO)C(C)C2)CCC1N(CCO)CCO.
What is the InChIKey of 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is BXZDEKNTQJYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O4/c1-18-15-20(3-5-22(18)24(7-11-26)8-12-27)17-21-4-6-23(19(2)16-21)25(9-13-28)10-14-29/h18-23,26-29H,3-17H2,1-2H3.
What are the key properties of 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol?
2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 414.63 g/mol, XLogP of 1.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[bis(2-hydroxyethyl)amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 21305370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).