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

C21H28IN5O — CID 111598089

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(N2CCCCC2)c1)NC1CCOc2ccccc21
InChIInChI=1S/C21H27N5O.HI/c22-21(25-18-9-13-27-19-7-3-2-6-17(18)19)24-15-16-8-10-23-20(14-16)26-11-4-1-5-12-26;/h2-3,6-8,10,14,18H,1,4-5,9,11-13,15H2,(H3,22,24,25);1H
InChIKeyPVDNFHUPHMGXSP-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.62
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111598089) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111598089
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(N2CCCCC2)c1)NC1CCOc2ccccc21
InChIInChI=1S/C21H27N5O.HI/c22-21(25-18-9-13-27-19-7-3-2-6-17(18)19)24-15-16-8-10-23-20(14-16)26-11-4-1-5-12-26;/h2-3,6-8,10,14,18H,1,4-5,9,11-13,15H2,(H3,22,24,25);1H
InChIKeyPVDNFHUPHMGXSP-UHFFFAOYSA-N
XLogP3.62
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.62
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-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111598407
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
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-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815857
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 119118059
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-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
CID 119140713
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119140687
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111805522

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111598089) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(N2CCCCC2)c1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is PVDNFHUPHMGXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c22-21(25-18-9-13-27-19-7-3-2-6-17(18)19)24-15-16-8-10-23-20(14-16)26-11-4-1-5-12-26;/h2-3,6-8,10,14,18H,1,4-5,9,11-13,15H2,(H3,22,24,25);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.62, 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-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).