[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C28H29N3O4 — CID 5178308

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC(C)C2
InChIInChI=1S/C28H29N3O4/c1-4-29-28(34)31-26(32)18(3)35-27(33)24-21-12-8-9-13-23(21)30-25-20(14-17(2)15-22(24)25)16-19-10-6-5-7-11-19/h5-13,16-18H,4,14-15H2,1-3H3,(H2,29,31,32,34)
InChIKeyALBSTKBPKAXETH-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.75
Rot. Bonds5

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5178308) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID5178308
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC(C)C2
InChIInChI=1S/C28H29N3O4/c1-4-29-28(34)31-26(32)18(3)35-27(33)24-21-12-8-9-13-23(21)30-25-20(14-17(2)15-22(24)25)16-19-10-6-5-7-11-19/h5-13,16-18H,4,14-15H2,1-3H3,(H2,29,31,32,34)
InChIKeyALBSTKBPKAXETH-UHFFFAOYSA-N
XLogP4.75
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26057311
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98408808
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 99639338
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198854
phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4693829
[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139103
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26828571

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 5178308) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is CCNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC(C)C2.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is ALBSTKBPKAXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-4-29-28(34)31-26(32)18(3)35-27(33)24-21-12-8-9-13-23(21)30-25-20(14-17(2)15-22(24)25)16-19-10-6-5-7-11-19/h5-13,16-18H,4,14-15H2,1-3H3,(H2,29,31,32,34).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5178308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).