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

C16H21IN6O — CID 119140713

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2n1CCC2)NC1CCOc2ccccc21
InChIInChI=1S/C16H20N6O.HI/c17-16(18-10-15-21-20-14-6-3-8-22(14)15)19-12-7-9-23-13-5-2-1-4-11(12)13;/h1-2,4-5,12H,3,6-10H2,(H3,17,18,19);1H
InChIKeyRHHHDDNXIDOSCP-UHFFFAOYSA-N
MW440.29 g/mol
LogP1.77
Rot. Bonds3

About 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

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 (PubChem CID 119140713) has the molecular formula C16H21IN6O and a molecular weight of 440.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID119140713
Molecular FormulaC16H21IN6O
Molecular Weight440.29 g/mol
Exact Mass440.08
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nnc2n1CCC2)NC1CCOc2ccccc21
InChIInChI=1S/C16H20N6O.HI/c17-16(18-10-15-21-20-14-6-3-8-22(14)15)19-12-7-9-23-13-5-2-1-4-11(12)13;/h1-2,4-5,12H,3,6-10H2,(H3,17,18,19);1H
InChIKeyRHHHDDNXIDOSCP-UHFFFAOYSA-N
XLogP1.77
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140964
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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
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-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-(2-cyclobutyl-2-methylpropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122097645
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-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine
CID 119140830
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119140875
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is I.N/C(=N\Cc1nnc2n1CCC2)NC1CCOc2ccccc21.
What is the InChIKey of 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?
The InChIKey is RHHHDDNXIDOSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.HI/c17-16(18-10-15-21-20-14-6-3-8-22(14)15)19-12-7-9-23-13-5-2-1-4-11(12)13;/h1-2,4-5,12H,3,6-10H2,(H3,17,18,19);1H.
What are the key properties of 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?
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 has a molecular weight of 440.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119140713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).