1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine

C16H24ClN3O — CID 111295041

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H24ClN3O/c1-3-18-16(19-11-14-8-6-10-21-14)20(2)12-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,18,19)
InChIKeyBLBXKUISDJWFPS-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.92
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111295041) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111295041
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H24ClN3O/c1-3-18-16(19-11-14-8-6-10-21-14)20(2)12-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,18,19)
InChIKeyBLBXKUISDJWFPS-UHFFFAOYSA-N
XLogP2.92
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine 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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111305876
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111295035
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111294587
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111875668
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514637
N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111760886
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111307290

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine (CID 111295041) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is BLBXKUISDJWFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-3-18-16(19-11-14-8-6-10-21-14)20(2)12-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 309.84 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111295041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).