1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C20H34N4O — CID 111387681

IUPAC1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCc1cccc(OC)c1
InChIInChI=1S/C20H34N4O/c1-17-9-14-24(15-10-17)13-5-11-22-20(21-2)23-12-8-18-6-4-7-19(16-18)25-3/h4,6-7,16-17H,5,8-15H2,1-3H3,(H2,21,22,23)
InChIKeyWPCMZGMGXZYDFA-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.52
Rot. Bonds8

About 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111387681) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111387681
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCCc1cccc(OC)c1
InChIInChI=1S/C20H34N4O/c1-17-9-14-24(15-10-17)13-5-11-22-20(21-2)23-12-8-18-6-4-7-19(16-18)25-3/h4,6-7,16-17H,5,8-15H2,1-3H3,(H2,21,22,23)
InChIKeyWPCMZGMGXZYDFA-UHFFFAOYSA-N
XLogP2.52
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.52
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'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111386707
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111213439
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111020023
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669177
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386747
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019316
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111387681) is 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCC(C)CC1)NCCc1cccc(OC)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is WPCMZGMGXZYDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-17-9-14-24(15-10-17)13-5-11-22-20(21-2)23-12-8-18-6-4-7-19(16-18)25-3/h4,6-7,16-17H,5,8-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111387681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).