3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide

C29H27NO4 — CID 54091043

IUPAC3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide
SMILESNC(=O)c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C29H27NO4/c30-27(32)23-13-7-12-22(16-23)24(21-14-15-21)25-26(31)29(34-28(25)33,17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-13,16,21,24-25H,14-15,17-18H2,(H2,30,32)
InChIKeyMTWJMTQSTQUSGN-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.25
Rot. Bonds8

About 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide

3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide (PubChem CID 54091043) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide
PubChem CID54091043
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide
SMILESNC(=O)c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C29H27NO4/c30-27(32)23-13-7-12-22(16-23)24(21-14-15-21)25-26(31)29(34-28(25)33,17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-13,16,21,24-25H,14-15,17-18H2,(H2,30,32)
InChIKeyMTWJMTQSTQUSGN-UHFFFAOYSA-N
XLogP4.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-3-[cyclopropyl(phenyl)methyl]-5-propyloxolane-2,4-dione
CID 54331115
3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]benzamide
CID 70068704
3-[[cyclopropyl(phenyl)methyl]amino]benzamide
CID 61313756
2-[(3-carbamoylphenyl)methylamino]-2-cyclopropylacetic acid
CID 62696371
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
3-(dihydroxymethyl)benzamide
CID 174476205
3-benzylbenzamide;hydrochloride
CID 159409318
3-[amino(hydroxy)methyl]benzamide
CID 140561822
N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
CID 54241809
3-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
CID 43664751
3-[[[cyclobutyl(phenyl)methyl]amino]methyl]benzoic acid
CID 122031089
3-[[(2R)-2-hydroxy-2-phenylethyl]sulfanylmethyl]benzamide
CID 94209938

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide?
The IUPAC name of 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide (CID 54091043) is 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide?
The canonical SMILES for 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide is NC(=O)c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide?
The InChIKey is MTWJMTQSTQUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c30-27(32)23-13-7-12-22(16-23)24(21-14-15-21)25-26(31)29(34-28(25)33,17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-13,16,21,24-25H,14-15,17-18H2,(H2,30,32).
What are the key properties of 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide?
3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide has a molecular weight of 453.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 54091043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).