2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

C18H22IN3O2 — CID 119146886

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCOc3ccccc32)cc1.I
InChIInChI=1S/C18H21N3O2.HI/c1-22-15-8-6-14(7-9-15)21-18(19)20-12-13-10-11-23-17-5-3-2-4-16(13)17;/h2-9,13H,10-12H2,1H3,(H3,19,20,21);1H
InChIKeyLSPHYDMJGFEACI-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.61
Rot. Bonds4

About 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 119146886) has the molecular formula C18H22IN3O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID119146886
Molecular FormulaC18H22IN3O2
Molecular Weight439.30 g/mol
Exact Mass439.08
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC2CCOc3ccccc32)cc1.I
InChIInChI=1S/C18H21N3O2.HI/c1-22-15-8-6-14(7-9-15)21-18(19)20-12-13-10-11-23-17-5-3-2-4-16(13)17;/h2-9,13H,10-12H2,1H3,(H3,19,20,21);1H
InChIKeyLSPHYDMJGFEACI-UHFFFAOYSA-N
XLogP3.61
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111073410
1-(4-methoxyphenyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]guanidine
CID 111823663
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methoxyphenyl)ethanol
CID 104769164
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800074
2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide
CID 119146894
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111599561
N-(3,4-dihydro-2H-chromen-4-yl)-4-methoxy-N-methylbenzamide
CID 110751162
1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111819055
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119146863
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 119146886) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC2CCOc3ccccc32)cc1.I.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is LSPHYDMJGFEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.HI/c1-22-15-8-6-14(7-9-15)21-18(19)20-12-13-10-11-23-17-5-3-2-4-16(13)17;/h2-9,13H,10-12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).