1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H35IN4O — CID 111249434

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCN1CCCC(C)C1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(23-15-18-9-5-10-19(14-18)25-3)22-11-7-13-24-12-6-8-17(2)16-24;/h5,9-10,14,17H,4,6-8,11-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyAFAWBCCIFMJFJM-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.49
Rot. Bonds8

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111249434) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111249434
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCN1CCCC(C)C1.I
InChIInChI=1S/C20H34N4O.HI/c1-4-21-20(23-15-18-9-5-10-19(14-18)25-3)22-11-7-13-24-12-6-8-17(2)16-24;/h5,9-10,14,17H,4,6-8,11-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyAFAWBCCIFMJFJM-UHFFFAOYSA-N
XLogP3.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249867
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111248979
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249886
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147718
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111251225
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147719
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111249434) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCCN1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is AFAWBCCIFMJFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-4-21-20(23-15-18-9-5-10-19(14-18)25-3)22-11-7-13-24-12-6-8-17(2)16-24;/h5,9-10,14,17H,4,6-8,11-13,15-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111249434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).