1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide

C22H31IN4O3 — CID 67766289

IUPAC1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cccc(/N=C(\N)NN)c1)O2.I
InChIInChI=1S/C22H30N4O3.HI/c1-13-14(2)20-18(15(3)19(13)27)8-9-22(4,29-20)10-11-28-17-7-5-6-16(12-17)25-21(23)26-24;/h5-7,12,27H,8-11,24H2,1-4H3,(H3,23,25,26);1H
InChIKeyKMOSGMOKTPOHPJ-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.90
Rot. Bonds5

About 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide

1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide (PubChem CID 67766289) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide
PubChem CID67766289
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cccc(/N=C(\N)NN)c1)O2.I
InChIInChI=1S/C22H30N4O3.HI/c1-13-14(2)20-18(15(3)19(13)27)8-9-22(4,29-20)10-11-28-17-7-5-6-16(12-17)25-21(23)26-24;/h5-7,12,27H,8-11,24H2,1-4H3,(H3,23,25,26);1H
InChIKeyKMOSGMOKTPOHPJ-UHFFFAOYSA-N
XLogP3.90
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide?
The IUPAC name of 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide (CID 67766289) is 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide.
What is the SMILES notation for 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide?
The canonical SMILES for 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cccc(/N=C(\N)NN)c1)O2.I.
What is the InChIKey of 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide?
The InChIKey is KMOSGMOKTPOHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-13-14(2)20-18(15(3)19(13)27)8-9-22(4,29-20)10-11-28-17-7-5-6-16(12-17)25-21(23)26-24;/h5-7,12,27H,8-11,24H2,1-4H3,(H3,23,25,26);1H.
What are the key properties of 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide?
1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[3-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]guanidine;hydroiodide is sourced from PubChem (CID 67766289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).