1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C18H24N2O2 — CID 3094906

IUPAC1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C18H24N2O2/c1-12-7-5-6-8-14(12)19-11-20-15(21)13-9-10-18(4,16(20)22)17(13,2)3/h5-8,13,19H,9-11H2,1-4H3
InChIKeyGJQRSVANRABPSC-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.18
Rot. Bonds3

About 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione

1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 3094906) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID3094906
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C18H24N2O2/c1-12-7-5-6-8-14(12)19-11-20-15(21)13-9-10-18(4,16(20)22)17(13,2)3/h5-8,13,19H,9-11H2,1-4H3
InChIKeyGJQRSVANRABPSC-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.18
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 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 3094906) is 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is GJQRSVANRABPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12-7-5-6-8-14(12)19-11-20-15(21)13-9-10-18(4,16(20)22)17(13,2)3/h5-8,13,19H,9-11H2,1-4H3.
What are the key properties of 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 300.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-3-[(2-methylanilino)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 3094906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).