2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid

C16H30N2O2 — CID 103277291

IUPAC2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCCN(CC)CCNC(C(=O)O)C1CC(C)=CC(C)C1
InChIInChI=1S/C16H30N2O2/c1-5-18(6-2)8-7-17-15(16(19)20)14-10-12(3)9-13(4)11-14/h9,12,14-15,17H,5-8,10-11H2,1-4H3,(H,19,20)
InChIKeyFOMDWTDGTHFIJN-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.36
Rot. Bonds8

About 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid

2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid (PubChem CID 103277291) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
PubChem CID103277291
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
SMILESCCN(CC)CCNC(C(=O)O)C1CC(C)=CC(C)C1
InChIInChI=1S/C16H30N2O2/c1-5-18(6-2)8-7-17-15(16(19)20)14-10-12(3)9-13(4)11-14/h9,12,14-15,17H,5-8,10-11H2,1-4H3,(H,19,20)
InChIKeyFOMDWTDGTHFIJN-UHFFFAOYSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid (CID 103277291) is 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid is CCN(CC)CCNC(C(=O)O)C1CC(C)=CC(C)C1.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
The InChIKey is FOMDWTDGTHFIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-18(6-2)8-7-17-15(16(19)20)14-10-12(3)9-13(4)11-14/h9,12,14-15,17H,5-8,10-11H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid?
2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid has a molecular weight of 282.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid is sourced from PubChem (CID 103277291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).