1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C18H31IN4O2 — CID 111034986

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCCN1CCOCC1.I
InChIInChI=1S/C18H30N4O2.HI/c1-15-4-5-17(23-3)16(14-15)6-7-20-18(19-2)21-8-9-22-10-12-24-13-11-22;/h4-5,14H,6-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVNKNXEDKYCYJHX-UHFFFAOYSA-N
MW462.38 g/mol
LogP1.66
Rot. Bonds7

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111034986) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111034986
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCCN1CCOCC1.I
InChIInChI=1S/C18H30N4O2.HI/c1-15-4-5-17(23-3)16(14-15)6-7-20-18(19-2)21-8-9-22-10-12-24-13-11-22;/h4-5,14H,6-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVNKNXEDKYCYJHX-UHFFFAOYSA-N
XLogP1.66
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375593
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111839679
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972798
1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777259
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111312753
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111389002
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389286
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111092552
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111786735
1-[2-(diethylamino)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389438
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111389332
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111034986) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cc(C)ccc1OC)NCCN1CCOCC1.I.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is VNKNXEDKYCYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-15-4-5-17(23-3)16(14-15)6-7-20-18(19-2)21-8-9-22-10-12-24-13-11-22;/h4-5,14H,6-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111034986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).