1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H37IN4O2 — CID 111017626

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-13-25-14-10-18(11-15-25)24-21(22-2)23-12-6-7-17-8-9-19(26-3)20(16-17)27-4;/h8-9,16,18H,5-7,10-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyNCWRKVGBNDQSSX-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.29
Rot. Bonds9

About 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017626) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017626
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCCc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-13-25-14-10-18(11-15-25)24-21(22-2)23-12-6-7-17-8-9-19(26-3)20(16-17)27-4;/h8-9,16,18H,5-7,10-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyNCWRKVGBNDQSSX-UHFFFAOYSA-N
XLogP3.29
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019316
1-cyclohexyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110957507
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018528
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111020023
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760346
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 109458639

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017626) is 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCCc2ccc(OC)c(OC)c2)CC1.I.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is NCWRKVGBNDQSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-13-25-14-10-18(11-15-25)24-21(22-2)23-12-6-7-17-8-9-19(26-3)20(16-17)27-4;/h8-9,16,18H,5-7,10-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).