1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine

C17H23Cl2N3O — CID 109392294

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3O/c1-12(14-3-4-15(18)16(19)11-14)22-17(20-2)21-8-5-13-6-9-23-10-7-13/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,20,21,22)
InChIKeyPGLVNNSNSGBOLQ-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.96
Rot. Bonds5

About 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine

1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine (PubChem CID 109392294) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
PubChem CID109392294
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3O/c1-12(14-3-4-15(18)16(19)11-14)22-17(20-2)21-8-5-13-6-9-23-10-7-13/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,20,21,22)
InChIKeyPGLVNNSNSGBOLQ-UHFFFAOYSA-N
XLogP3.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine (CID 109392294) is 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
The InChIKey is PGLVNNSNSGBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O/c1-12(14-3-4-15(18)16(19)11-14)22-17(20-2)21-8-5-13-6-9-23-10-7-13/h3-4,6,11-12H,5,7-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine?
1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine has a molecular weight of 356.30 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109392294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).