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

C18H31N3O2 — CID 110950878

IUPAC1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COCC(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C18H31N3O2/c1-5-19-18(20-11-17(22)14-23-13-15(2)3)21(4)12-16-9-7-6-8-10-16/h6-10,15,17,22H,5,11-14H2,1-4H3,(H,19,20)
InChIKeyBHBNAJUNSPWLGM-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.12
Rot. Bonds9

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

1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine (PubChem CID 110950878) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
PubChem CID110950878
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)COCC(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C18H31N3O2/c1-5-19-18(20-11-17(22)14-23-13-15(2)3)21(4)12-16-9-7-6-8-10-16/h6-10,15,17,22H,5,11-14H2,1-4H3,(H,19,20)
InChIKeyBHBNAJUNSPWLGM-UHFFFAOYSA-N
XLogP2.12
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.12
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'}

Analyze 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-1-methylguanidine
CID 110950906
1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 111275828
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367293
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111288262
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
1-[(4-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293244
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378653
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414534
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294938
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111158338

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine (CID 110950878) is 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine is CCN/C(=N\CC(O)COCC(C)C)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
The InChIKey is BHBNAJUNSPWLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-19-18(20-11-17(22)14-23-13-15(2)3)21(4)12-16-9-7-6-8-10-16/h6-10,15,17,22H,5,11-14H2,1-4H3,(H,19,20).
What are the key properties of 1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine?
1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine has a molecular weight of 321.46 g/mol, XLogP of 2.12, 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-(2-methylpropoxy)propyl]-1-methylguanidine is sourced from PubChem (CID 110950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).