[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C21H23N3O3 — CID 27362425

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-4-12-22-20(25)14(2)27-21(26)16-10-11-19-18(13-16)23-15(3)24(19)17-8-6-5-7-9-17/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyHNYIVSJZXKSSPC-AWEZNQCLSA-N
MW365.43 g/mol
LogP3.41
Rot. Bonds6

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 27362425) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID27362425
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C21H23N3O3/c1-4-12-22-20(25)14(2)27-21(26)16-10-11-19-18(13-16)23-15(3)24(19)17-8-6-5-7-9-17/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyHNYIVSJZXKSSPC-AWEZNQCLSA-N
XLogP3.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171308
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46621969
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7246301
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 51482015
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 40672722
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
ethyl 3-hydroxy-2-[(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]propanoate
CID 136519748
N-[(2R)-2-(ethylamino)propyl]-2-methyl-1-phenylbenzimidazole-5-carboxamide;dihydrochloride
CID 120652968
[2-(diethylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043244

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 27362425) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is CCCNC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is HNYIVSJZXKSSPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-12-22-20(25)14(2)27-21(26)16-10-11-19-18(13-16)23-15(3)24(19)17-8-6-5-7-9-17/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 27362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).