1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide

C20H35IN4O3 — CID 111878160

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H34N4O3.HI/c1-15-13-24(14-16(2)27-15)10-6-9-22-20(21-3)23-12-17-7-8-18(25-4)11-19(17)26-5;/h7-8,11,15-16H,6,9-10,12-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyLNNLITGDJSNDSW-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.49
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111878160) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111878160
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H34N4O3.HI/c1-15-13-24(14-16(2)27-15)10-6-9-22-20(21-3)23-12-17-7-8-18(25-4)11-19(17)26-5;/h7-8,11,15-16H,6,9-10,12-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyLNNLITGDJSNDSW-UHFFFAOYSA-N
XLogP2.49
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111878536
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111878816
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389286
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111531010
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847903
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111878796
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682386
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574324

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide (CID 111878160) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN1CC(C)OC(C)C1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is LNNLITGDJSNDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-15-13-24(14-16(2)27-15)10-6-9-22-20(21-3)23-12-17-7-8-18(25-4)11-19(17)26-5;/h7-8,11,15-16H,6,9-10,12-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111878160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).