1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

C21H27N3O — CID 111856320

IUPAC1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c1-3-25-19-12-8-7-9-17(19)15-23-20(22-2)24-16-21(13-14-21)18-10-5-4-6-11-18/h4-12H,3,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyITXLHTRLMNVCLA-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.48
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111856320) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111856320
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c1-3-25-19-12-8-7-9-17(19)15-23-20(22-2)24-16-21(13-14-21)18-10-5-4-6-11-18/h4-12H,3,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyITXLHTRLMNVCLA-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111880645
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856199
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856762
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857054
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266685

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111856320) is 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is CCOc1ccccc1CN/C(=N/C)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is ITXLHTRLMNVCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-25-19-12-8-7-9-17(19)15-23-20(22-2)24-16-21(13-14-21)18-10-5-4-6-11-18/h4-12H,3,13-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111856320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).