1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C18H31IN4O — CID 110979949

IUPAC1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(OCCN(CC)CC)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-5-12-20-18(19-4)21-15-16-8-10-17(11-9-16)23-14-13-22(6-2)7-3;/h5,8-11H,1,6-7,12-15H2,2-4H3,(H2,19,20,21);1H
InChIKeyGPEIRRIKZBRQHS-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.88
Rot. Bonds10

About 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110979949) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110979949
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(OCCN(CC)CC)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-5-12-20-18(19-4)21-15-16-8-10-17(11-9-16)23-14-13-22(6-2)7-3;/h5,8-11H,1,6-7,12-15H2,2-4H3,(H2,19,20,21);1H
InChIKeyGPEIRRIKZBRQHS-UHFFFAOYSA-N
XLogP2.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.88
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345179
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940927
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973477
1-cyclopentyl-3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110989912
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405803
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432293
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648403
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980726

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 110979949) is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1ccc(OCCN(CC)CC)cc1.I.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GPEIRRIKZBRQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-5-12-20-18(19-4)21-15-16-8-10-17(11-9-16)23-14-13-22(6-2)7-3;/h5,8-11H,1,6-7,12-15H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110979949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).