3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one

C18H30N2O — CID 15489

IUPAC3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one
SMILESCC1=CC(C)C(=O)N(CCN2CC(C)CC2(C)C)C(C)=C1
InChIInChI=1S/C18H30N2O/c1-13-9-15(3)17(21)20(16(4)10-13)8-7-19-12-14(2)11-18(19,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3
InChIKeyCEDKAQMVBJYYBM-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.44
Rot. Bonds3

About 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one

3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one (PubChem CID 15489) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one.

Molecular Properties

Compound Name3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one
PubChem CID15489
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one
SMILESCC1=CC(C)C(=O)N(CCN2CC(C)CC2(C)C)C(C)=C1
InChIInChI=1S/C18H30N2O/c1-13-9-15(3)17(21)20(16(4)10-13)8-7-19-12-14(2)11-18(19,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3
InChIKeyCEDKAQMVBJYYBM-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one?
The IUPAC name of 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one (CID 15489) is 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one.
What is the SMILES notation for 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one?
The canonical SMILES for 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one is CC1=CC(C)C(=O)N(CCN2CC(C)CC2(C)C)C(C)=C1.
What is the InChIKey of 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one?
The InChIKey is CEDKAQMVBJYYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-13-9-15(3)17(21)20(16(4)10-13)8-7-19-12-14(2)11-18(19,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3.
What are the key properties of 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one?
3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one has a molecular weight of 290.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-1-[2-(2,2,4-trimethylpyrrolidin-1-yl)ethyl]-3H-azepin-2-one is sourced from PubChem (CID 15489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).