1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

C17H26IN3O — CID 111124532

IUPAC1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CC/N=C(\NCC)NC(C)C)cc1.I
InChIInChI=1S/C17H25N3O.HI/c1-5-13-21-16-9-7-15(8-10-16)11-12-19-17(18-6-2)20-14(3)4;/h1,7-10,14H,6,11-13H2,2-4H3,(H2,18,19,20);1H
InChIKeyWVRQFHPQRRQBPE-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.82
Rot. Bonds7

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

1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111124532) has the molecular formula C17H26IN3O and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111124532
Molecular FormulaC17H26IN3O
Molecular Weight415.32 g/mol
Exact Mass415.11
IUPAC Name1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CC/N=C(\NCC)NC(C)C)cc1.I
InChIInChI=1S/C17H25N3O.HI/c1-5-13-21-16-9-7-15(8-10-16)11-12-19-17(18-6-2)20-14(3)4;/h1,7-10,14H,6,11-13H2,2-4H3,(H2,18,19,20);1H
InChIKeyWVRQFHPQRRQBPE-UHFFFAOYSA-N
XLogP2.82
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.82
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111607700
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193260
N-[4-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111127381
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922262
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111715458
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922263
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126426
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (CID 111124532) is 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is C#CCOc1ccc(CC/N=C(\NCC)NC(C)C)cc1.I.
What is the InChIKey of 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is WVRQFHPQRRQBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.HI/c1-5-13-21-16-9-7-15(8-10-16)11-12-19-17(18-6-2)20-14(3)4;/h1,7-10,14H,6,11-13H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 415.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111124532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).