1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine

C17H23Cl2N3O — CID 122098683

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
SMILESCC(N/C(N)=N/CCC1CC2CCC1O2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H23Cl2N3O/c1-10(14-4-2-12(18)9-15(14)19)22-17(20)21-7-6-11-8-13-3-5-16(11)23-13/h2,4,9-11,13,16H,3,5-8H2,1H3,(H3,20,21,22)
InChIKeyVTLKYNFJDFQORN-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.92
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine (PubChem CID 122098683) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
PubChem CID122098683
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
SMILESCC(N/C(N)=N/CCC1CC2CCC1O2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H23Cl2N3O/c1-10(14-4-2-12(18)9-15(14)19)22-17(20)21-7-6-11-8-13-3-5-16(11)23-13/h2,4,9-11,13,16H,3,5-8H2,1H3,(H3,20,21,22)
InChIKeyVTLKYNFJDFQORN-UHFFFAOYSA-N
XLogP3.92
TPSA59.64 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 ≤ 53.92
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'}

Analyze 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]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-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018764
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111810063
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine (CID 122098683) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine is CC(N/C(N)=N/CCC1CC2CCC1O2)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
The InChIKey is VTLKYNFJDFQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O/c1-10(14-4-2-12(18)9-15(14)19)22-17(20)21-7-6-11-8-13-3-5-16(11)23-13/h2,4,9-11,13,16H,3,5-8H2,1H3,(H3,20,21,22).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine has a molecular weight of 356.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine is sourced from PubChem (CID 122098683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).