2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione

C30H32N2O4 — CID 174769768

IUPAC2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione
SMILESCN(C)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)C(CN1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C30H32N2O4/c1-31(2)30(28(34)24-14-8-4-9-15-24,29(35)25-16-10-5-11-17-25)26(22-32-18-20-36-21-19-32)27(33)23-12-6-3-7-13-23/h3-17,26H,18-22H2,1-2H3
InChIKeyMDILIKAQYLCVLF-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.88
Rot. Bonds10

About 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione

2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione (PubChem CID 174769768) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione
PubChem CID174769768
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione
SMILESCN(C)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)C(CN1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C30H32N2O4/c1-31(2)30(28(34)24-14-8-4-9-15-24,29(35)25-16-10-5-11-17-25)26(22-32-18-20-36-21-19-32)27(33)23-12-6-3-7-13-23/h3-17,26H,18-22H2,1-2H3
InChIKeyMDILIKAQYLCVLF-UHFFFAOYSA-N
XLogP3.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione (CID 174769768) is 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione is CN(C)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)C(CN1CCOCC1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is MDILIKAQYLCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-31(2)30(28(34)24-14-8-4-9-15-24,29(35)25-16-10-5-11-17-25)26(22-32-18-20-36-21-19-32)27(33)23-12-6-3-7-13-23/h3-17,26H,18-22H2,1-2H3.
What are the key properties of 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione?
2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 484.60 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-(dimethylamino)-3-(morpholin-4-ylmethyl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 174769768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).