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

C18H25Cl2N3O — CID 109392292

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H25Cl2N3O/c1-3-21-18(22-9-6-14-7-10-24-11-8-14)23-13(2)15-4-5-16(19)17(20)12-15/h4-5,7,12-13H,3,6,8-11H2,1-2H3,(H2,21,22,23)
InChIKeyWBKUSADRXWFCTJ-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.35
Rot. Bonds6

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

1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine (PubChem CID 109392292) has the molecular formula C18H25Cl2N3O and a molecular weight of 370.32 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
PubChem CID109392292
Molecular FormulaC18H25Cl2N3O
Molecular Weight370.32 g/mol
Exact Mass369.14
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H25Cl2N3O/c1-3-21-18(22-9-6-14-7-10-24-11-8-14)23-13(2)15-4-5-16(19)17(20)12-15/h4-5,7,12-13H,3,6,8-11H2,1-2H3,(H2,21,22,23)
InChIKeyWBKUSADRXWFCTJ-UHFFFAOYSA-N
XLogP4.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine (CID 109392292) is 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CCC1=CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
The InChIKey is WBKUSADRXWFCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O/c1-3-21-18(22-9-6-14-7-10-24-11-8-14)23-13(2)15-4-5-16(19)17(20)12-15/h4-5,7,12-13H,3,6,8-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine?
1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine has a molecular weight of 370.32 g/mol, XLogP of 4.35, 6 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]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 109392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).