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

C18H23IN4O — CID 111547360

IUPAC1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1CCOc2ccccc21.I
InChIInChI=1S/C18H22N4O.HI/c1-19-18(22-13-15-6-4-5-10-20-15)21-12-14-9-11-23-17-8-3-2-7-16(14)17;/h2-8,10,14H,9,11-13H2,1H3,(H2,19,21,22);1H
InChIKeyGPAUDXXNMHHNBW-UHFFFAOYSA-N
MW438.31 g/mol
LogP2.93
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111547360) has the molecular formula C18H23IN4O and a molecular weight of 438.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111547360
Molecular FormulaC18H23IN4O
Molecular Weight438.31 g/mol
Exact Mass438.09
IUPAC Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCC1CCOc2ccccc21.I
InChIInChI=1S/C18H22N4O.HI/c1-19-18(22-13-15-6-4-5-10-20-15)21-12-14-9-11-23-17-8-3-2-7-16(14)17;/h2-8,10,14H,9,11-13H2,1H3,(H2,19,21,22);1H
InChIKeyGPAUDXXNMHHNBW-UHFFFAOYSA-N
XLogP2.93
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 52.93
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

1-[(2-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine
CID 111835461
1-[(3-chlorophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111835514
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methylguanidine;hydroiodide
CID 111837416
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472093
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111837467
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839182
3-amino-N-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazine-2-carboxamide
CID 119126287
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156263
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110970222
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969518

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111547360) is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GPAUDXXNMHHNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.HI/c1-19-18(22-13-15-6-4-5-10-20-15)21-12-14-9-11-23-17-8-3-2-7-16(14)17;/h2-8,10,14H,9,11-13H2,1H3,(H2,19,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 438.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111547360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).