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

C15H24N2O — CID 20589714

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C15H24N2O/c1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18/h7-8,10,13,16H,4-6,9,11H2,1-3H3
InChIKeyZWDSKCYDBCSRIW-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.11
Rot. Bonds3

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

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one (PubChem CID 20589714) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one
PubChem CID20589714
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C15H24N2O/c1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18/h7-8,10,13,16H,4-6,9,11H2,1-3H3
InChIKeyZWDSKCYDBCSRIW-UHFFFAOYSA-N
XLogP2.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,5-trimethyl-N-[(3S)-2-oxoazepan-3-yl]hex-4-enamide
CID 11173161
(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide
CID 164530481
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one
CID 20589715
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-4-methyl-3-(methylamino)azepan-2-one
CID 20589716
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 20589717
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-5-methyl-3-(methylamino)azepan-2-one
CID 20589718
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20589719
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-methyl-3-(methylamino)azepan-2-one
CID 20589720
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 20589721
1-[(3,3-Dimethylcyclopenta-1,4-dien-1-yl)methyl]-7-methyl-3-(methylamino)azepan-2-one
CID 20589722
1-[(5,5-Dimethylcyclopenta-1,3-dien-1-yl)methyl]-3-(methylamino)azepan-2-one
CID 20589749
1-[(5,5-Dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one
CID 20589750

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one (CID 20589714) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one is CNC1CCCCN(CC2=CC(C)(C)C=C2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one?
The InChIKey is ZWDSKCYDBCSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-15(2)8-7-12(10-15)11-17-9-5-4-6-13(16-3)14(17)18/h7-8,10,13,16H,4-6,9,11H2,1-3H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-3-(methylamino)azepan-2-one has a molecular weight of 248.37 g/mol, XLogP of 2.11, 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]-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).