1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C20H22IN5O — CID 111815857

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(-n2cccn2)c1)NC1CCOc2ccccc21
InChIInChI=1S/C20H21N5O.HI/c21-20(24-18-9-12-26-19-8-2-1-7-17(18)19)22-14-15-5-3-6-16(13-15)25-11-4-10-23-25;/h1-8,10-11,13,18H,9,12,14H2,(H3,21,22,24);1H
InChIKeyHCNVUXCSNOBUGC-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111815857) has the molecular formula C20H22IN5O and a molecular weight of 475.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111815857
Molecular FormulaC20H22IN5O
Molecular Weight475.33 g/mol
Exact Mass475.09
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(-n2cccn2)c1)NC1CCOc2ccccc21
InChIInChI=1S/C20H21N5O.HI/c21-20(24-18-9-12-26-19-8-2-1-7-17(18)19)22-14-15-5-3-6-16(13-15)25-11-4-10-23-25;/h1-8,10-11,13,18H,9,12,14H2,(H3,21,22,24);1H
InChIKeyHCNVUXCSNOBUGC-UHFFFAOYSA-N
XLogP3.42
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111598089
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119140884
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111598407
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111600047
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111598539
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111598363
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111815857) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(-n2cccn2)c1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HCNVUXCSNOBUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.HI/c21-20(24-18-9-12-26-19-8-2-1-7-17(18)19)22-14-15-5-3-6-16(13-15)25-11-4-10-23-25;/h1-8,10-11,13,18H,9,12,14H2,(H3,21,22,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).