1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide

C17H30IN3O — CID 111127121

IUPAC1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-5-18-17(20-14(2)3)19-12-9-13-21-15(4)16-10-7-6-8-11-16;/h6-8,10-11,14-15H,5,9,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyIIWJVMMQUZOZBJ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.74
Rot. Bonds8

About 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111127121) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111127121
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-5-18-17(20-14(2)3)19-12-9-13-21-15(4)16-10-7-6-8-11-16;/h6-8,10-11,14-15H,5,9,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyIIWJVMMQUZOZBJ-UHFFFAOYSA-N
XLogP3.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.74
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

3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504
2-(3-anilinopropyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111127393
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403079
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402856

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide (CID 111127121) is 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCCOC(C)c1ccccc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is IIWJVMMQUZOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-5-18-17(20-14(2)3)19-12-9-13-21-15(4)16-10-7-6-8-11-16;/h6-8,10-11,14-15H,5,9,12-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111127121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).