1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C21H36N4O3 — CID 109459912

IUPAC1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(CCOC)CC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H36N4O3/c1-22-21(23-17-18-8-10-25(11-9-18)12-15-27-3)24-19-6-4-7-20(16-19)28-14-5-13-26-2/h4,6-7,16,18H,5,8-15,17H2,1-3H3,(H2,22,23,24)
InChIKeyBYWZZOGKGYUGQF-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.45
Rot. Bonds11

About 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109459912) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109459912
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCN(CCOC)CC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C21H36N4O3/c1-22-21(23-17-18-8-10-25(11-9-18)12-15-27-3)24-19-6-4-7-20(16-19)28-14-5-13-26-2/h4,6-7,16,18H,5,8-15,17H2,1-3H3,(H2,22,23,24)
InChIKeyBYWZZOGKGYUGQF-UHFFFAOYSA-N
XLogP2.45
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-ethylpiperidin-4-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462047
tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109460815
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109459961
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109461747
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460975
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460744
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 109462046
1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460678

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109459912) is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCC1CCN(CCOC)CC1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is BYWZZOGKGYUGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-22-21(23-17-18-8-10-25(11-9-18)12-15-27-3)24-19-6-4-7-20(16-19)28-14-5-13-26-2/h4,6-7,16,18H,5,8-15,17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 392.54 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109459912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).