1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine

C16H25N3O — CID 111546135

IUPAC1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(O)CCC1)N(C)Cc1ccccc1
InChIInChI=1S/C16H25N3O/c1-3-17-15(18-13-16(20)10-7-11-16)19(2)12-14-8-5-4-6-9-14/h4-6,8-9,20H,3,7,10-13H2,1-2H3,(H,17,18)
InChIKeyLFSJRYUGKXCKMS-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.00
Rot. Bonds5

About 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine

1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine (PubChem CID 111546135) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
PubChem CID111546135
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CC1(O)CCC1)N(C)Cc1ccccc1
InChIInChI=1S/C16H25N3O/c1-3-17-15(18-13-16(20)10-7-11-16)19(2)12-14-8-5-4-6-9-14/h4-6,8-9,20H,3,7,10-13H2,1-2H3,(H,17,18)
InChIKeyLFSJRYUGKXCKMS-UHFFFAOYSA-N
XLogP2.00
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.00
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

3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281369
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine
CID 111366951
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
CID 111306354
1-benzyl-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 110951249
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172407
1-benzyl-2-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-1-methylguanidine
CID 111546039
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methylguanidine;hydroiodide
CID 111241578
1-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine (CID 111546135) is 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine is CCN/C(=N\CC1(O)CCC1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine?
The InChIKey is LFSJRYUGKXCKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-17-15(18-13-16(20)10-7-11-16)19(2)12-14-8-5-4-6-9-14/h4-6,8-9,20H,3,7,10-13H2,1-2H3,(H,17,18).
What are the key properties of 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine?
1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111546135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).