1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H33IN4O — CID 111880618

IUPAC1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(C)N(CC)CC.I
InChIInChI=1S/C18H32N4O.HI/c1-6-22(7-2)15(4)13-20-18(19-5)21-14-16-11-9-10-12-17(16)23-8-3;/h9-12,15H,6-8,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKVARLQBMSCQFNQ-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.10
Rot. Bonds9

About 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111880618) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111880618
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCC(C)N(CC)CC.I
InChIInChI=1S/C18H32N4O.HI/c1-6-22(7-2)15(4)13-20-18(19-5)21-14-16-11-9-10-12-17(16)23-8-3;/h9-12,15H,6-8,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyKVARLQBMSCQFNQ-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.10
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'}

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111881495
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111881018
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111881457
1-[2-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851182
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111881096
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606454
1-[(2-ethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111880618) is 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCC(C)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KVARLQBMSCQFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-6-22(7-2)15(4)13-20-18(19-5)21-14-16-11-9-10-12-17(16)23-8-3;/h9-12,15H,6-8,13-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111880618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).