2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride

C24H28ClN3O3 — CID 19781149

IUPAC2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride
SMILESCc1c2c(c3ccccc3c1O)OC(C)(CCOc1ccc(N=C(N)N)cc1)CC2.Cl
InChIInChI=1S/C24H27N3O3.ClH/c1-15-18-11-12-24(2,30-22(18)20-6-4-3-5-19(20)21(15)28)13-14-29-17-9-7-16(8-10-17)27-23(25)26;/h3-10,28H,11-14H2,1-2H3,(H4,25,26,27);1H
InChIKeyZASAMLKGPXOLIX-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.73
Rot. Bonds5

About 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride

2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride (PubChem CID 19781149) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride
PubChem CID19781149
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride
SMILESCc1c2c(c3ccccc3c1O)OC(C)(CCOc1ccc(N=C(N)N)cc1)CC2.Cl
InChIInChI=1S/C24H27N3O3.ClH/c1-15-18-11-12-24(2,30-22(18)20-6-4-3-5-19(20)21(15)28)13-14-29-17-9-7-16(8-10-17)27-23(25)26;/h3-10,28H,11-14H2,1-2H3,(H4,25,26,27);1H
InChIKeyZASAMLKGPXOLIX-UHFFFAOYSA-N
XLogP4.73
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride (CID 19781149) is 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride is Cc1c2c(c3ccccc3c1O)OC(C)(CCOc1ccc(N=C(N)N)cc1)CC2.Cl.
What is the InChIKey of 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride?
The InChIKey is ZASAMLKGPXOLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c1-15-18-11-12-24(2,30-22(18)20-6-4-3-5-19(20)21(15)28)13-14-29-17-9-7-16(8-10-17)27-23(25)26;/h3-10,28H,11-14H2,1-2H3,(H4,25,26,27);1H.
What are the key properties of 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride?
2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethoxy]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 19781149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).