[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

C21H23N3O4 — CID 55506945

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H23N3O4/c1-15(20(26)22-13-12-16-8-4-3-5-9-16)28-19(25)14-24-18-11-7-6-10-17(18)23(2)21(24)27/h3-11,15H,12-14H2,1-2H3,(H,22,26)
InChIKeyVGNVYHSBFCMQCI-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.63
Rot. Bonds7

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (PubChem CID 55506945) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
PubChem CID55506945
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCC(OC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H23N3O4/c1-15(20(26)22-13-12-16-8-4-3-5-9-16)28-19(25)14-24-18-11-7-6-10-17(18)23(2)21(24)27/h3-11,15H,12-14H2,1-2H3,(H,22,26)
InChIKeyVGNVYHSBFCMQCI-UHFFFAOYSA-N
XLogP1.63
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 55515980
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-phenylethyl)propanamide
CID 16590260
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 47018319
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8951770
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
CID 46619032
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316754
N-[2-(4-methoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591044
N-[4-(4-bromophenyl)butan-2-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 60566374
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9137000

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (CID 55506945) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is CC(OC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is VGNVYHSBFCMQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(20(26)22-13-12-16-8-4-3-5-9-16)28-19(25)14-24-18-11-7-6-10-17(18)23(2)21(24)27/h3-11,15H,12-14H2,1-2H3,(H,22,26).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 381.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 55506945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).