1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide

C17H26IN3O — CID 111849382

IUPAC1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC(C)COCc1ccccc1)NCC.I
InChIInChI=1S/C17H25N3O.HI/c1-4-11-19-17(18-5-2)20-12-15(3)13-21-14-16-9-7-6-8-10-16;/h1,6-10,15H,5,11-14H2,2-3H3,(H2,18,19,20);1H
InChIKeyRKQJFZSZVQCYEL-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.65
Rot. Bonds8

About 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111849382) has the molecular formula C17H26IN3O and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111849382
Molecular FormulaC17H26IN3O
Molecular Weight415.32 g/mol
Exact Mass415.11
IUPAC Name1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC(C)COCc1ccccc1)NCC.I
InChIInChI=1S/C17H25N3O.HI/c1-4-11-19-17(18-5-2)20-12-15(3)13-21-14-16-9-7-6-8-10-16;/h1,6-10,15H,5,11-14H2,2-3H3,(H2,18,19,20);1H
InChIKeyRKQJFZSZVQCYEL-UHFFFAOYSA-N
XLogP2.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.65
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

N-[2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927037
1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850207
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111189172
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620945
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904483
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848832
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111848833
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111081849
N,N-diethyl-2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009366

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide (CID 111849382) is 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CC(C)COCc1ccccc1)NCC.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is RKQJFZSZVQCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.HI/c1-4-11-19-17(18-5-2)20-12-15(3)13-21-14-16-9-7-6-8-10-16;/h1,6-10,15H,5,11-14H2,2-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 415.32 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111849382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).