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

C19H22IN5O2 — CID 119151942

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCn1c(=O)[nH]c2ccccc21)NC1CCOc2ccccc21
InChIInChI=1S/C19H21N5O2.HI/c20-18(22-14-9-12-26-17-8-4-1-5-13(14)17)21-10-11-24-16-7-3-2-6-15(16)23-19(24)25;/h1-8,14H,9-12H2,(H,23,25)(H3,20,21,22);1H
InChIKeyNCBBVVUJFBOJHQ-UHFFFAOYSA-N
MW479.32 g/mol
LogP2.38
Rot. Bonds4

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119151942) has the molecular formula C19H22IN5O2 and a molecular weight of 479.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID119151942
Molecular FormulaC19H22IN5O2
Molecular Weight479.32 g/mol
Exact Mass479.08
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCn1c(=O)[nH]c2ccccc21)NC1CCOc2ccccc21
InChIInChI=1S/C19H21N5O2.HI/c20-18(22-14-9-12-26-17-8-4-1-5-13(14)17)21-10-11-24-16-7-3-2-6-15(16)23-19(24)25;/h1-8,14H,9-12H2,(H,23,25)(H3,20,21,22);1H
InChIKeyNCBBVVUJFBOJHQ-UHFFFAOYSA-N
XLogP2.38
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 52.38
H-Bond Donors ≤ 53
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

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1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
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1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140734
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
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1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119140884
1-cyclopropyl-1-methyl-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 110031501
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
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1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 119151942) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide is I.N/C(=N\CCn1c(=O)[nH]c2ccccc21)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NCBBVVUJFBOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.HI/c20-18(22-14-9-12-26-17-8-4-1-5-13(14)17)21-10-11-24-16-7-3-2-6-15(16)23-19(24)25;/h1-8,14H,9-12H2,(H,23,25)(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 479.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 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-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119151942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).