1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine

C22H31N3O2 — CID 110950906

IUPAC1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C22H31N3O2/c1-4-23-22(25(3)16-19-11-7-5-8-12-19)24-15-21(26)17-27-18(2)20-13-9-6-10-14-20/h5-14,18,21,26H,4,15-17H2,1-3H3,(H,23,24)
InChIKeyAEUZMBGAMSPQLD-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.22
Rot. Bonds9

About 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine

1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine (PubChem CID 110950906) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
PubChem CID110950906
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COC(C)c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C22H31N3O2/c1-4-23-22(25(3)16-19-11-7-5-8-12-19)24-15-21(26)17-27-18(2)20-13-9-6-10-14-20/h5-14,18,21,26H,4,15-17H2,1-3H3,(H,23,24)
InChIKeyAEUZMBGAMSPQLD-UHFFFAOYSA-N
XLogP3.22
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.22
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-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367293
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3-methylbutyl)guanidine
CID 110977869
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111288262
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 110955724
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
CID 111130459
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473482
1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 111275828
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
N-ethyl-4-(furan-2-carbonyl)-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]piperazine-1-carboximidamide
CID 111168894
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111158338
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine (CID 110950906) is 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine is CCN/C(=N\CC(O)COC(C)c1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine?
The InChIKey is AEUZMBGAMSPQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-23-22(25(3)16-19-11-7-5-8-12-19)24-15-21(26)17-27-18(2)20-13-9-6-10-14-20/h5-14,18,21,26H,4,15-17H2,1-3H3,(H,23,24).
What are the key properties of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine?
1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine has a molecular weight of 369.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine is sourced from PubChem (CID 110950906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).