2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C24H43N5O — CID 111319072

IUPAC2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCCN(CC)CC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H43N5O/c1-6-25-24(27-22-13-15-29(16-14-22)20(4)5)26-19-21-11-9-10-12-23(21)30-18-17-28(7-2)8-3/h9-12,20,22H,6-8,13-19H2,1-5H3,(H2,25,26,27)
InChIKeyXSCJMVQWTZVYHY-UHFFFAOYSA-N
MW417.64 g/mol
LogP3.34
Rot. Bonds11

About 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319072) has the molecular formula C24H43N5O and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319072
Molecular FormulaC24H43N5O
Molecular Weight417.64 g/mol
Exact Mass417.35
IUPAC Name2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccccc1OCCN(CC)CC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H43N5O/c1-6-25-24(27-22-13-15-29(16-14-22)20(4)5)26-19-21-11-9-10-12-23(21)30-18-17-28(7-2)8-3/h9-12,20,22H,6-8,13-19H2,1-5H3,(H2,25,26,27)
InChIKeyXSCJMVQWTZVYHY-UHFFFAOYSA-N
XLogP3.34
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.34
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-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317139
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319339
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318777
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795755
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317537
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
2-[3-(diethylamino)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318884
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914018
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317952
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317157
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830380
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319072) is 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1ccccc1OCCN(CC)CC)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is XSCJMVQWTZVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O/c1-6-25-24(27-22-13-15-29(16-14-22)20(4)5)26-19-21-11-9-10-12-23(21)30-18-17-28(7-2)8-3/h9-12,20,22H,6-8,13-19H2,1-5H3,(H2,25,26,27).
What are the key properties of 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 417.64 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).