benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium

C18H21N4O2+ — CID 9274719

IUPACbenzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+](C)Cc1ccccc1
InChIInChI=1S/C18H20N4O2/c1-12(22(2)11-13-6-4-3-5-7-13)17(23)19-14-8-9-15-16(10-14)21-18(24)20-15/h3-10,12H,11H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1/t12-/m0/s1
InChIKeyZTMCKNNXLILEDB-LBPRGKRZSA-O
MW325.39 g/mol
LogP0.90
Rot. Bonds5

About benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium

benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium (PubChem CID 9274719) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium
PubChem CID9274719
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Namebenzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+](C)Cc1ccccc1
InChIInChI=1S/C18H20N4O2/c1-12(22(2)11-13-6-4-3-5-7-13)17(23)19-14-8-9-15-16(10-14)21-18(24)20-15/h3-10,12H,11H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1/t12-/m0/s1
InChIKeyZTMCKNNXLILEDB-LBPRGKRZSA-O
XLogP0.90
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248740
2-methyl-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylpropanamide
CID 20603495
benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274779
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
3-amino-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 62670322
(2R)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25483087
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560156
benzyl-[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274743
5-[1-(benzylamino)ethenylamino]-1,3-dihydrobenzimidazol-2-one
CID 155113900
1-benzyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrole-2-carboxamide
CID 134028017

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium?
The IUPAC name of benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium (CID 9274719) is benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium.
What is the SMILES notation for benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium?
The canonical SMILES for benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium is C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[NH+](C)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium?
The InChIKey is ZTMCKNNXLILEDB-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20N4O2/c1-12(22(2)11-13-6-4-3-5-7-13)17(23)19-14-8-9-15-16(10-14)21-18(24)20-15/h3-10,12H,11H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1/t12-/m0/s1.
What are the key properties of benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium?
benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium has a molecular weight of 325.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium is sourced from PubChem (CID 9274719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).