1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C25H37IN4O2 — CID 111018528

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(OCc3ccccc3)c(OC)c2)CC1.I
InChIInChI=1S/C25H36N4O2.HI/c1-4-14-29-15-12-22(13-16-29)28-25(26-2)27-18-21-10-11-23(24(17-21)30-3)31-19-20-8-6-5-7-9-20;/h5-11,17,22H,4,12-16,18-19H2,1-3H3,(H2,26,27,28);1H
InChIKeyFYQIZHJPKOQDMQ-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.43
Rot. Bonds9

About 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018528) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111018528
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCc2ccc(OCc3ccccc3)c(OC)c2)CC1.I
InChIInChI=1S/C25H36N4O2.HI/c1-4-14-29-15-12-22(13-16-29)28-25(26-2)27-18-21-10-11-23(24(17-21)30-3)31-19-20-8-6-5-7-9-20;/h5-11,17,22H,4,12-16,18-19H2,1-3H3,(H2,26,27,28);1H
InChIKeyFYQIZHJPKOQDMQ-UHFFFAOYSA-N
XLogP4.43
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.43
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-cyclopentyl-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991294
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760346
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017626
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019801
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914663
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780253
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915876
4-ethoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958532
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018528) is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccc(OCc3ccccc3)c(OC)c2)CC1.I.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is FYQIZHJPKOQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-4-14-29-15-12-22(13-16-29)28-25(26-2)27-18-21-10-11-23(24(17-21)30-3)31-19-20-8-6-5-7-9-20;/h5-11,17,22H,4,12-16,18-19H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).