1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide

C19H30IN3O2 — CID 111607700

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CCN/C(=N/CC(C)(C)OC)NCC)cc1.I
InChIInChI=1S/C19H29N3O2.HI/c1-6-14-24-17-10-8-16(9-11-17)12-13-21-18(20-7-2)22-15-19(3,4)23-5;/h1,8-11H,7,12-15H2,2-5H3,(H2,20,21,22);1H
InChIKeyIMSBNRPKPIXRFT-UHFFFAOYSA-N
MW459.37 g/mol
LogP2.84
Rot. Bonds9

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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111607700) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111607700
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC#CCOc1ccc(CCN/C(=N/CC(C)(C)OC)NCC)cc1.I
InChIInChI=1S/C19H29N3O2.HI/c1-6-14-24-17-10-8-16(9-11-17)12-13-21-18(20-7-2)22-15-19(3,4)23-5;/h1,8-11H,7,12-15H2,2-5H3,(H2,20,21,22);1H
InChIKeyIMSBNRPKPIXRFT-UHFFFAOYSA-N
XLogP2.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605955
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617310
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193260
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111608231
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111715458
2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111228051
1-ethyl-3-propan-2-yl-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111124532
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-prop-2-ynylguanidine
CID 111607567
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607156
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide (CID 111607700) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is C#CCOc1ccc(CCN/C(=N/CC(C)(C)OC)NCC)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is IMSBNRPKPIXRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-6-14-24-17-10-8-16(9-11-17)12-13-21-18(20-7-2)22-15-19(3,4)23-5;/h1,8-11H,7,12-15H2,2-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111607700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).