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

C21H36N4O2 — CID 111386860

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCOc1ccc(CN/C(=N/C)NCCCN2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H36N4O2/c1-5-27-19-8-7-18(15-20(19)26-4)16-24-21(22-3)23-11-6-12-25-13-9-17(2)10-14-25/h7-8,15,17H,5-6,9-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyAQCXEEVHDNXNFE-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.88
Rot. Bonds9

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

1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111386860) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111386860
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESCCOc1ccc(CN/C(=N/C)NCCCN2CCC(C)CC2)cc1OC
InChIInChI=1S/C21H36N4O2/c1-5-27-19-8-7-18(15-20(19)26-4)16-24-21(22-3)23-11-6-12-25-13-9-17(2)10-14-25/h7-8,15,17H,5-6,9-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyAQCXEEVHDNXNFE-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.88
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'}

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Related Compounds

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387994
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111213439
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200336
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387912
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786672

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111386860) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is CCOc1ccc(CN/C(=N/C)NCCCN2CCC(C)CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is AQCXEEVHDNXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-5-27-19-8-7-18(15-20(19)26-4)16-24-21(22-3)23-11-6-12-25-13-9-17(2)10-14-25/h7-8,15,17H,5-6,9-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111386860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).