1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

C17H26IN3O2 — CID 110018676

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1CCCCO1)NC1CCOc2ccccc21
InChIInChI=1S/C17H25N3O2.HI/c18-17(19-10-8-13-5-3-4-11-21-13)20-15-9-12-22-16-7-2-1-6-14(15)16;/h1-2,6-7,13,15H,3-5,8-12H2,(H3,18,19,20);1H
InChIKeyAISCXIWPNMKNCM-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.99
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110018676) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110018676
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCC1CCCCO1)NC1CCOc2ccccc21
InChIInChI=1S/C17H25N3O2.HI/c18-17(19-10-8-13-5-3-4-11-21-13)20-15-9-12-22-16-7-2-1-6-14(15)16;/h1-2,6-7,13,15H,3-5,8-12H2,(H3,18,19,20);1H
InChIKeyAISCXIWPNMKNCM-UHFFFAOYSA-N
XLogP2.99
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.99
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-(3,4-dihydro-2H-chromen-4-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119140904
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111810885
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (CID 110018676) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is I.N/C(=N\CCC1CCCCO1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AISCXIWPNMKNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c18-17(19-10-8-13-5-3-4-11-21-13)20-15-9-12-22-16-7-2-1-6-14(15)16;/h1-2,6-7,13,15H,3-5,8-12H2,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 2.99, 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-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110018676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).