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

C16H24IN3O — CID 111801942

IUPAC2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCOCC1CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H23N3O.HI/c17-16(18-8-9-20-11-12-4-5-12)19-15-7-6-13-2-1-3-14(13)10-15;/h6-7,10,12H,1-5,8-9,11H2,(H3,17,18,19);1H
InChIKeyDYAAHKXDIPMZAL-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.95
Rot. Bonds6

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

2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (PubChem CID 111801942) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
PubChem CID111801942
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC Name2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCOCC1CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H23N3O.HI/c17-16(18-8-9-20-11-12-4-5-12)19-15-7-6-13-2-1-3-14(13)10-15;/h6-7,10,12H,1-5,8-9,11H2,(H3,17,18,19);1H
InChIKeyDYAAHKXDIPMZAL-UHFFFAOYSA-N
XLogP2.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
2-(2-cycloheptyloxyethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111812567
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-hydroxyethoxy)propyl]guanidine
CID 110018612
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111035662
1-(2,3-dihydro-1H-inden-5-yl)-2-(oxan-4-ylmethyl)guanidine
CID 119118923
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111086787

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (CID 111801942) is 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is I.N/C(=N\CCOCC1CC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The InChIKey is DYAAHKXDIPMZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.HI/c17-16(18-8-9-20-11-12-4-5-12)19-15-7-6-13-2-1-3-14(13)10-15;/h6-7,10,12H,1-5,8-9,11H2,(H3,17,18,19);1H.
What are the key properties of 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide has a molecular weight of 401.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is sourced from PubChem (CID 111801942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).