methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate

C13H17N3O3 — CID 115233592

IUPACmethyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H17N3O3/c1-13(2,11(17)19-3)7-14-8-4-5-9-10(6-8)16-12(18)15-9/h4-6,14H,7H2,1-3H3,(H2,15,16,18)
InChIKeyAAKCSJFKAXDGSC-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.47
Rot. Bonds4

About methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate

methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate (PubChem CID 115233592) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
PubChem CID115233592
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)(C)CNc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H17N3O3/c1-13(2,11(17)19-3)7-14-8-4-5-9-10(6-8)16-12(18)15-9/h4-6,14H,7H2,1-3H3,(H2,15,16,18)
InChIKeyAAKCSJFKAXDGSC-UHFFFAOYSA-N
XLogP1.47
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
5-[(2,4,6-trimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 28622210
methyl 2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]acetate
CID 115142201
methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
5-(2-methylbutylamino)-1,3-dihydrobenzimidazol-2-one
CID 43201929
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl methanetricarboxylate
CID 126656234
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
CID 99636827
2-tert-butylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 34828406
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate (CID 115233592) is methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate is COC(=O)C(C)(C)CNc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate?
The InChIKey is AAKCSJFKAXDGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,11(17)19-3)7-14-8-4-5-9-10(6-8)16-12(18)15-9/h4-6,14H,7H2,1-3H3,(H2,15,16,18).
What are the key properties of methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate?
methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate has a molecular weight of 263.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propanoate is sourced from PubChem (CID 115233592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).