1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one

C16H26N2O — CID 20589718

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)CCN(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C16H26N2O/c1-12-6-8-18(15(19)14(9-12)17-4)11-13-5-7-16(2,3)10-13/h5,7,10,12,14,17H,6,8-9,11H2,1-4H3
InChIKeyDHGCALYPHQRPRI-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.36
Rot. Bonds3

About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one (PubChem CID 20589718) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
PubChem CID20589718
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CC(C)CCN(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C16H26N2O/c1-12-6-8-18(15(19)14(9-12)17-4)11-13-5-7-16(2,3)10-13/h5,7,10,12,14,17H,6,8-9,11H2,1-4H3
InChIKeyDHGCALYPHQRPRI-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one (CID 20589718) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one is CNC1CC(C)CCN(CC2=CC(C)(C)C=C2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one?
The InChIKey is DHGCALYPHQRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12-6-8-18(15(19)14(9-12)17-4)11-13-5-7-16(2,3)10-13/h5,7,10,12,14,17H,6,8-9,11H2,1-4H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one has a molecular weight of 262.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).