1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C18H32IN3O — CID 110943049

IUPAC1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC(C)C)cc1)NC(C)CC.I
InChIInChI=1S/C18H31N3O.HI/c1-6-15(5)21-18(19-7-2)20-13-12-16-8-10-17(11-9-16)22-14(3)4;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyOEJYCRJSXRIFET-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.99
Rot. Bonds8

About 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110943049) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID110943049
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC(C)C)cc1)NC(C)CC.I
InChIInChI=1S/C18H31N3O.HI/c1-6-15(5)21-18(19-7-2)20-13-12-16-8-10-17(11-9-16)22-14(3)4;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyOEJYCRJSXRIFET-UHFFFAOYSA-N
XLogP3.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
N-[4-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 110943906
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111356537
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111224081
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532
1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545496
4-acetyl-N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962284

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 110943049) is 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC(C)C)cc1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is OEJYCRJSXRIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-6-15(5)21-18(19-7-2)20-13-12-16-8-10-17(11-9-16)22-14(3)4;/h8-11,14-15H,6-7,12-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110943049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).