2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H31IN4O — CID 110924771

IUPAC2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1ccc(C(C/N=C(\N)NCC2CCCO2)N(C)C)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-14-7-9-15(10-8-14)17(22(2)3)13-21-18(19)20-12-16-6-5-11-23-16;/h7-10,16-17H,4-6,11-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyJWTNMZIMPYIWAF-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.55
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110924771) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110924771
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1ccc(C(C/N=C(\N)NCC2CCCO2)N(C)C)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-14-7-9-15(10-8-14)17(22(2)3)13-21-18(19)20-12-16-6-5-11-23-16;/h7-10,16-17H,4-6,11-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyJWTNMZIMPYIWAF-UHFFFAOYSA-N
XLogP2.55
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.55
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

2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136924607
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138456
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
1-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43309993
N-[1-(4-ethylphenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119685898
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136679
N,N-dimethyl-N'-(oxolan-2-ylmethyl)-1-phenylethane-1,2-diamine
CID 78914378
2-[(1-ethylcyclobutyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111969230
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110924771) is 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCc1ccc(C(C/N=C(\N)NCC2CCCO2)N(C)C)cc1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JWTNMZIMPYIWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-14-7-9-15(10-8-14)17(22(2)3)13-21-18(19)20-12-16-6-5-11-23-16;/h7-10,16-17H,4-6,11-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110924771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).