1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C19H27IN4O — CID 119158124

IUPAC1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)NCC1CCc2ccccc21.I
InChIInChI=1S/C19H26N4O.HI/c1-13-17(14(2)24-23-13)10-11-21-19(20-3)22-12-16-9-8-15-6-4-5-7-18(15)16;/h4-7,16H,8-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyVZLDXVOMINJZOZ-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.35
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119158124) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119158124
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)NCC1CCc2ccccc21.I
InChIInChI=1S/C19H26N4O.HI/c1-13-17(14(2)24-23-13)10-11-21-19(20-3)22-12-16-9-8-15-6-4-5-7-18(15)16;/h4-7,16H,8-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyVZLDXVOMINJZOZ-UHFFFAOYSA-N
XLogP3.35
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.35
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-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 119140336
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
CID 119140285
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111764588
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111933627
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111768172
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119155903
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763696
1-(cyclopropylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111870531
1-(3-cyclohexyloxypropyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111768401
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111760027

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119158124) is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1c(C)noc1C)NCC1CCc2ccccc21.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VZLDXVOMINJZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-13-17(14(2)24-23-13)10-11-21-19(20-3)22-12-16-9-8-15-6-4-5-7-18(15)16;/h4-7,16H,8-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.35, 5 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-1-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119158124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).