1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C18H30IN3O — CID 111625927

IUPAC1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1OC1CCC1)NCC.I
InChIInChI=1S/C18H29N3O.HI/c1-3-5-13-20-18(19-4-2)21-14-15-9-6-7-12-17(15)22-16-10-8-11-16;/h6-7,9,12,16H,3-5,8,10-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyWKZLGFIZNMZKSU-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.09
Rot. Bonds8

About 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111625927) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111625927
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccccc1OC1CCC1)NCC.I
InChIInChI=1S/C18H29N3O.HI/c1-3-5-13-20-18(19-4-2)21-14-15-9-6-7-12-17(15)22-16-10-8-11-16;/h6-7,9,12,16H,3-5,8,10-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyWKZLGFIZNMZKSU-UHFFFAOYSA-N
XLogP4.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.09
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

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
1-butyl-2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111150253
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614903

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111625927) is 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/Cc1ccccc1OC1CCC1)NCC.I.
What is the InChIKey of 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is WKZLGFIZNMZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-3-5-13-20-18(19-4-2)21-14-15-9-6-7-12-17(15)22-16-10-8-11-16;/h6-7,9,12,16H,3-5,8,10-11,13-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111625927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).