1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C17H28IN3O — CID 111764044

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCOCC1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-10-11-21-13-16-8-9-16)20-12-15-6-4-14(2)5-7-15;/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLAOQTCKFJOFYBZ-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.09
Rot. Bonds8

About 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111764044) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111764044
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCOCC1CC1.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-10-11-21-13-16-8-9-16)20-12-15-6-4-14(2)5-7-15;/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLAOQTCKFJOFYBZ-UHFFFAOYSA-N
XLogP3.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.09
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-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111391016
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111391017
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392258
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111764044) is 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCCOCC1CC1.I.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LAOQTCKFJOFYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(19-10-11-21-13-16-8-9-16)20-12-15-6-4-14(2)5-7-15;/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.09, 8 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-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111764044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).