2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione

C22H27NO3 — CID 155591953

IUPAC2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(CN3CCOCC3)CC2=O)c(C)c1
InChIInChI=1S/C22H27NO3/c1-4-5-17-10-15(2)21(16(3)11-17)22-19(24)12-18(13-20(22)25)14-23-6-8-26-9-7-23/h10-11,18,22H,6-9,12-14H2,1-3H3
InChIKeyWBEZGXMFOGDSMX-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.64
Rot. Bonds3

About 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione

2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione (PubChem CID 155591953) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione
PubChem CID155591953
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC(CN3CCOCC3)CC2=O)c(C)c1
InChIInChI=1S/C22H27NO3/c1-4-5-17-10-15(2)21(16(3)11-17)22-19(24)12-18(13-20(22)25)14-23-6-8-26-9-7-23/h10-11,18,22H,6-9,12-14H2,1-3H3
InChIKeyWBEZGXMFOGDSMX-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione (CID 155591953) is 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione is CC#Cc1cc(C)c(C2C(=O)CC(CN3CCOCC3)CC2=O)c(C)c1.
What is the InChIKey of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione?
The InChIKey is WBEZGXMFOGDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-5-17-10-15(2)21(16(3)11-17)22-19(24)12-18(13-20(22)25)14-23-6-8-26-9-7-23/h10-11,18,22H,6-9,12-14H2,1-3H3.
What are the key properties of 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione?
2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 353.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-prop-1-ynylphenyl)-5-(morpholin-4-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 155591953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).