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

C16H24IN3O — CID 119146894

IUPAC2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCC1CCOc2ccccc21
InChIInChI=1S/C16H23N3O.HI/c17-16(18-10-12-4-3-5-12)19-11-13-8-9-20-15-7-2-1-6-14(13)15;/h1-2,6-7,12-13H,3-5,8-11H2,(H3,17,18,19);1H
InChIKeyKWPMGDGQSUZKPU-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.88
Rot. Bonds4

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

2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide (PubChem CID 119146894) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide
PubChem CID119146894
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC Name2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCC1CCOc2ccccc21
InChIInChI=1S/C16H23N3O.HI/c17-16(18-10-12-4-3-5-12)19-11-13-8-9-20-15-7-2-1-6-14(13)15;/h1-2,6-7,12-13H,3-5,8-11H2,(H3,17,18,19);1H
InChIKeyKWPMGDGQSUZKPU-UHFFFAOYSA-N
XLogP2.88
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 119146863
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
2-(cyclobutylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)guanidine
CID 111062950
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119146886
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)acetamide
CID 104768242
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 120662503
(2R)-2-acetamido-3-cyclobutyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propanamide
CID 166218708
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide;hydrochloride
CID 119762189
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylbenzamide
CID 110709241
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide (CID 119146894) is 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NCC1CCOc2ccccc21.
What is the InChIKey of 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is KWPMGDGQSUZKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.HI/c17-16(18-10-12-4-3-5-12)19-11-13-8-9-20-15-7-2-1-6-14(13)15;/h1-2,6-7,12-13H,3-5,8-11H2,(H3,17,18,19);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 401.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119146894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).