1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

C15H32IN3O — CID 111762486

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCOCC1CC1.I
InChIInChI=1S/C15H31N3O.HI/c1-4-5-6-7-13(2)18-15(16-3)17-10-11-19-12-14-8-9-14;/h13-14H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyOWYBSHNHKSLUMU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.16
Rot. Bonds10

About 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111762486) has the molecular formula C15H32IN3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111762486
Molecular FormulaC15H32IN3O
Molecular Weight397.35 g/mol
Exact Mass397.16
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCOCC1CC1.I
InChIInChI=1S/C15H31N3O.HI/c1-4-5-6-7-13(2)18-15(16-3)17-10-11-19-12-14-8-9-14;/h13-14H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyOWYBSHNHKSLUMU-UHFFFAOYSA-N
XLogP3.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.16
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

1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111773175
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111499351
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111762486) is 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCCOCC1CC1.I.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is OWYBSHNHKSLUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.HI/c1-4-5-6-7-13(2)18-15(16-3)17-10-11-19-12-14-8-9-14;/h13-14H,4-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 397.35 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111762486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).