1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide

C18H31IN4O3 — CID 111040720

IUPAC1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCN2CC(C)OC(C)C2)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-13-11-22(12-14(2)25-13)9-5-8-20-18(19)21-16-10-15(23-3)6-7-17(16)24-4;/h6-7,10,13-14H,5,8-9,11-12H2,1-4H3,(H3,19,20,21);1H
InChIKeyBPIKXQKWYDBUAI-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.55
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111040720) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111040720
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCN2CC(C)OC(C)C2)c1.I
InChIInChI=1S/C18H30N4O3.HI/c1-13-11-22(12-14(2)25-13)9-5-8-20-18(19)21-16-10-15(23-3)6-7-17(16)24-4;/h6-7,10,13-14H,5,8-9,11-12H2,1-4H3,(H3,19,20,21);1H
InChIKeyBPIKXQKWYDBUAI-UHFFFAOYSA-N
XLogP2.55
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.55
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-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
1-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
N-(2,5-dimethoxyphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 739992
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
N-(2,5-dimethoxyphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2653031
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720856

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide (CID 111040720) is 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCCN2CC(C)OC(C)C2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is BPIKXQKWYDBUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-13-11-22(12-14(2)25-13)9-5-8-20-18(19)21-16-10-15(23-3)6-7-17(16)24-4;/h6-7,10,13-14H,5,8-9,11-12H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111040720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).