2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine

C20H38N2S — CID 143424515

IUPAC2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine
SMILESCCC1=CC(NCCCSC)=C(CCCN(CC)CC)CCC1
InChIInChI=1S/C20H38N2S/c1-5-18-11-8-12-19(13-9-15-22(6-2)7-3)20(17-18)21-14-10-16-23-4/h17,21H,5-16H2,1-4H3
InChIKeyCFYQCZXDFITUMA-UHFFFAOYSA-N
MW338.61 g/mol
LogP5.23
Rot. Bonds12

About 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine

2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine (PubChem CID 143424515) has the molecular formula C20H38N2S and a molecular weight of 338.61 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine
PubChem CID143424515
Molecular FormulaC20H38N2S
Molecular Weight338.61 g/mol
Exact Mass338.28
IUPAC Name2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine
SMILESCCC1=CC(NCCCSC)=C(CCCN(CC)CC)CCC1
InChIInChI=1S/C20H38N2S/c1-5-18-11-8-12-19(13-9-15-22(6-2)7-3)20(17-18)21-14-10-16-23-4/h17,21H,5-16H2,1-4H3
InChIKeyCFYQCZXDFITUMA-UHFFFAOYSA-N
XLogP5.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine?
The IUPAC name of 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine (CID 143424515) is 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine?
The canonical SMILES for 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine is CCC1=CC(NCCCSC)=C(CCCN(CC)CC)CCC1.
What is the InChIKey of 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine?
The InChIKey is CFYQCZXDFITUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S/c1-5-18-11-8-12-19(13-9-15-22(6-2)7-3)20(17-18)21-14-10-16-23-4/h17,21H,5-16H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine?
2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine has a molecular weight of 338.61 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-6-ethyl-N-(3-methylsulfanylpropyl)cyclohepta-1,6-dien-1-amine is sourced from PubChem (CID 143424515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).