1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C22H39N5O — CID 111320230

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C22H39N5O/c1-22(2,27-13-9-6-10-14-27)18-25-21(23-3)24-17-19-11-7-8-12-20(19)28-16-15-26(4)5/h7-8,11-12H,6,9-10,13-18H2,1-5H3,(H2,23,24,25)
InChIKeyBQIXAFFMYIASRK-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.56
Rot. Bonds9

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111320230) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111320230
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C22H39N5O/c1-22(2,27-13-9-6-10-14-27)18-25-21(23-3)24-17-19-11-7-8-12-20(19)28-16-15-26(4)5/h7-8,11-12H,6,9-10,13-18H2,1-5H3,(H2,23,24,25)
InChIKeyBQIXAFFMYIASRK-UHFFFAOYSA-N
XLogP2.56
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320229
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416135
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964844
1-cyclohexyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110957364
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138761
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-(2-cycloheptyloxyethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575430
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321376
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110943668
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373095

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111320230) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is C/N=C(/NCc1ccccc1OCCN(C)C)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is BQIXAFFMYIASRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-22(2,27-13-9-6-10-14-27)18-25-21(23-3)24-17-19-11-7-8-12-20(19)28-16-15-26(4)5/h7-8,11-12H,6,9-10,13-18H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 389.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111320230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).