1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C26H39N5O — CID 111394507

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C26H39N5O/c1-4-27-26(29-20-24-9-5-6-10-25(24)32-18-17-30(2)3)28-19-22-11-13-23(14-12-22)21-31-15-7-8-16-31/h5-6,9-14H,4,7-8,15-21H2,1-3H3,(H2,27,28,29)
InChIKeyJHYPQQCAAPYEJI-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.48
Rot. Bonds11

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394507) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394507
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C26H39N5O/c1-4-27-26(29-20-24-9-5-6-10-25(24)32-18-17-30(2)3)28-19-22-11-13-23(14-12-22)21-31-15-7-8-16-31/h5-6,9-14H,4,7-8,15-21H2,1-3H3,(H2,27,28,29)
InChIKeyJHYPQQCAAPYEJI-UHFFFAOYSA-N
XLogP3.48
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.48
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]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217391
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416135
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955424
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411229
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394705
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968314
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411311
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393808
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004957
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394507) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is JHYPQQCAAPYEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-4-27-26(29-20-24-9-5-6-10-25(24)32-18-17-30(2)3)28-19-22-11-13-23(14-12-22)21-31-15-7-8-16-31/h5-6,9-14H,4,7-8,15-21H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 437.63 g/mol, XLogP of 3.48, 11 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]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).