1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine

C21H36N4O — CID 111881101

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCCCCN1CCCCC1C
InChIInChI=1S/C21H36N4O/c1-4-26-20-13-6-5-12-19(20)17-24-21(22-3)23-14-8-10-16-25-15-9-7-11-18(25)2/h5-6,12-13,18H,4,7-11,14-17H2,1-3H3,(H2,22,23,24)
InChIKeyIAPZTTHATGTICZ-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.40
Rot. Bonds9

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111881101) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111881101
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCCCCN1CCCCC1C
InChIInChI=1S/C21H36N4O/c1-4-26-20-13-6-5-12-19(20)17-24-21(22-3)23-14-8-10-16-25-15-9-7-11-18(25)2/h5-6,12-13,18H,4,7-11,14-17H2,1-3H3,(H2,22,23,24)
InChIKeyIAPZTTHATGTICZ-UHFFFAOYSA-N
XLogP3.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.40
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556036
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371138
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556045
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111881099
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111371405
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370093
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111370016
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(quinolin-4-ylmethyl)guanidine
CID 111969015

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111881101) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is CCOc1ccccc1CN/C(=N/C)NCCCCN1CCCCC1C.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is IAPZTTHATGTICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-4-26-20-13-6-5-12-19(20)17-24-21(22-3)23-14-8-10-16-25-15-9-7-11-18(25)2/h5-6,12-13,18H,4,7-11,14-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111881101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).