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

C19H22IN5O — CID 111597779

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCn1c(C/N=C(\N)NC2CCOc3ccccc32)nc2ccccc21.I
InChIInChI=1S/C19H21N5O.HI/c1-24-16-8-4-3-7-15(16)22-18(24)12-21-19(20)23-14-10-11-25-17-9-5-2-6-13(14)17;/h2-9,14H,10-12H2,1H3,(H3,20,21,23);1H
InChIKeyVBUHRUPLRLMHCJ-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.12
Rot. Bonds3

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111597779) has the molecular formula C19H22IN5O and a molecular weight of 463.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111597779
Molecular FormulaC19H22IN5O
Molecular Weight463.32 g/mol
Exact Mass463.09
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCn1c(C/N=C(\N)NC2CCOc3ccccc32)nc2ccccc21.I
InChIInChI=1S/C19H21N5O.HI/c1-24-16-8-4-3-7-15(16)22-18(24)12-21-19(20)23-14-10-11-25-17-9-5-2-6-13(14)17;/h2-9,14H,10-12H2,1H3,(H3,20,21,23);1H
InChIKeyVBUHRUPLRLMHCJ-UHFFFAOYSA-N
XLogP3.12
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.12
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-[(1,3-dimethylindol-2-yl)methyl]guanidine;hydroiodide
CID 120662331
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140734
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597758
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111599488
1-(3,4-dihydro-2H-chromen-4-yl)-2-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580491
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 119117561
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 95177923
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140950
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (CID 111597779) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is Cn1c(C/N=C(\N)NC2CCOc3ccccc32)nc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VBUHRUPLRLMHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.HI/c1-24-16-8-4-3-7-15(16)22-18(24)12-21-19(20)23-14-10-11-25-17-9-5-2-6-13(14)17;/h2-9,14H,10-12H2,1H3,(H3,20,21,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 3.12, 3 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-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111597779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).