1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C15H19IN4O — CID 119120641

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)Nc2ccc3c(c2)CCC3)on1.I
InChIInChI=1S/C15H18N4O.HI/c1-10-7-14(20-19-10)9-17-15(16)18-13-6-5-11-3-2-4-12(11)8-13;/h5-8H,2-4,9H2,1H3,(H3,16,17,18);1H
InChIKeyPDXMXJGSCQBQMF-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.02
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 119120641) has the molecular formula C15H19IN4O and a molecular weight of 398.25 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID119120641
Molecular FormulaC15H19IN4O
Molecular Weight398.25 g/mol
Exact Mass398.06
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)Nc2ccc3c(c2)CCC3)on1.I
InChIInChI=1S/C15H18N4O.HI/c1-10-7-14(20-19-10)9-17-15(16)18-13-6-5-11-3-2-4-12(11)8-13;/h5-8H,2-4,9H2,1H3,(H3,16,17,18);1H
InChIKeyPDXMXJGSCQBQMF-UHFFFAOYSA-N
XLogP3.02
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.02
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-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120657
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078308
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(3-ethylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119120632
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
2-(1-benzofuran-2-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111071384
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide
CID 119159331
1-hydroxy-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 62483333
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 119120641) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is Cc1cc(C/N=C(\N)Nc2ccc3c(c2)CCC3)on1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is PDXMXJGSCQBQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.HI/c1-10-7-14(20-19-10)9-17-15(16)18-13-6-5-11-3-2-4-12(11)8-13;/h5-8H,2-4,9H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 398.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).