[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

C21H23N3O4 — CID 46797055

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H23N3O4/c1-14(19(25)24-12-4-6-16-5-2-3-7-18(16)24)28-20(26)17-10-8-15(9-11-17)13-23-21(22)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H3,22,23,27)
InChIKeyAWHMZQGDWUOZQD-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.38
Rot. Bonds5

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 46797055) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID46797055
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H23N3O4/c1-14(19(25)24-12-4-6-16-5-2-3-7-18(16)24)28-20(26)17-10-8-15(9-11-17)13-23-21(22)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H3,22,23,27)
InChIKeyAWHMZQGDWUOZQD-UHFFFAOYSA-N
XLogP2.38
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519159
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 41213578
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647011
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18289324
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27045228
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (CID 46797055) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is CC(OC(=O)c1ccc(CNC(N)=O)cc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is AWHMZQGDWUOZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(19(25)24-12-4-6-16-5-2-3-7-18(16)24)28-20(26)17-10-8-15(9-11-17)13-23-21(22)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H3,22,23,27).
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 46797055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).