[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate

C22H23NO3 — CID 10904349

IUPAC[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC2=C(NCc3ccccc3)CC(C)(C)CC2=O)c([2H])c1[2H]
InChIInChI=1S/C22H23NO3/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(24)14-22)26-21(25)17-11-7-4-8-12-17/h3-12,23H,13-15H2,1-2H3/i4D,7D,8D,11D,12D
InChIKeyMKWDYQNMJDLEMY-SCUSKTIWSA-N
MW354.46 g/mol
LogP4.23
Rot. Bonds5

About [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate

[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate (PubChem CID 10904349) has the molecular formula C22H23NO3 and a molecular weight of 354.46 g/mol. Its IUPAC name is [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate
PubChem CID10904349
Molecular FormulaC22H23NO3
Molecular Weight354.46 g/mol
Exact Mass354.20
IUPAC Name[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC2=C(NCc3ccccc3)CC(C)(C)CC2=O)c([2H])c1[2H]
InChIInChI=1S/C22H23NO3/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(24)14-22)26-21(25)17-11-7-4-8-12-17/h3-12,23H,13-15H2,1-2H3/i4D,7D,8D,11D,12D
InChIKeyMKWDYQNMJDLEMY-SCUSKTIWSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate?
The IUPAC name of [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate (CID 10904349) is [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate.
What is the SMILES notation for [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate?
The canonical SMILES for [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate is [2H]c1c([2H])c([2H])c(C(=O)OC2=C(NCc3ccccc3)CC(C)(C)CC2=O)c([2H])c1[2H].
What is the InChIKey of [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate?
The InChIKey is MKWDYQNMJDLEMY-SCUSKTIWSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(24)14-22)26-21(25)17-11-7-4-8-12-17/h3-12,23H,13-15H2,1-2H3/i4D,7D,8D,11D,12D.
What are the key properties of [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate?
[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate has a molecular weight of 354.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-4,4-dimethyl-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate is sourced from PubChem (CID 10904349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).