2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C21H36N4O — CID 111880971

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C21H36N4O/c1-5-22-21(23-14-18-10-9-13-25(16-18)17(3)4)24-15-19-11-7-8-12-20(19)26-6-2/h7-8,11-12,17-18H,5-6,9-10,13-16H2,1-4H3,(H2,22,23,24)
InChIKeyBSLUBFATFOUIEC-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.26
Rot. Bonds8

About 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111880971) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111880971
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C21H36N4O/c1-5-22-21(23-14-18-10-9-13-25(16-18)17(3)4)24-15-19-11-7-8-12-20(19)26-6-2/h7-8,11-12,17-18H,5-6,9-10,13-16H2,1-4H3,(H2,22,23,24)
InChIKeyBSLUBFATFOUIEC-UHFFFAOYSA-N
XLogP3.26
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111902283
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111577661
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111176714
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111576879
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111535348

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111880971) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is BSLUBFATFOUIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-5-22-21(23-14-18-10-9-13-25(16-18)17(3)4)24-15-19-11-7-8-12-20(19)26-6-2/h7-8,11-12,17-18H,5-6,9-10,13-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).