1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione

C16H22N2O2 — CID 43447586

IUPAC1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
SMILESCc1ccc(C(N)CN2C(=O)CCCCC2=O)cc1C
InChIInChI=1S/C16H22N2O2/c1-11-7-8-13(9-12(11)2)14(17)10-18-15(19)5-3-4-6-16(18)20/h7-9,14H,3-6,10,17H2,1-2H3
InChIKeyAYLADEKWKXVCQZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.23
Rot. Bonds3

About 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione

1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione (PubChem CID 43447586) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
PubChem CID43447586
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione
SMILESCc1ccc(C(N)CN2C(=O)CCCCC2=O)cc1C
InChIInChI=1S/C16H22N2O2/c1-11-7-8-13(9-12(11)2)14(17)10-18-15(19)5-3-4-6-16(18)20/h7-9,14H,3-6,10,17H2,1-2H3
InChIKeyAYLADEKWKXVCQZ-UHFFFAOYSA-N
XLogP2.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione (CID 43447586) is 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione is Cc1ccc(C(N)CN2C(=O)CCCCC2=O)cc1C.
What is the InChIKey of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
The InChIKey is AYLADEKWKXVCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-7-8-13(9-12(11)2)14(17)10-18-15(19)5-3-4-6-16(18)20/h7-9,14H,3-6,10,17H2,1-2H3.
What are the key properties of 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione?
1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione has a molecular weight of 274.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(3,4-dimethylphenyl)ethyl]azepane-2,7-dione is sourced from PubChem (CID 43447586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).