1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine

C18H30N4O — CID 110987566

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H30N4O/c1-3-23-14-11-20-18(19-2)21-17-9-12-22(13-10-17)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H2,19,20,21)
InChIKeyAPCOJVYLTAWRNY-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.85
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 110987566) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID110987566
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H30N4O/c1-3-23-14-11-20-18(19-2)21-17-9-12-22(13-10-17)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H2,19,20,21)
InChIKeyAPCOJVYLTAWRNY-UHFFFAOYSA-N
XLogP1.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.85
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-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110985726
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110985725
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine (CID 110987566) is 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is APCOJVYLTAWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-3-23-14-11-20-18(19-2)21-17-9-12-22(13-10-17)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 318.47 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 110987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).