methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate

C13H17N3O2 — CID 55242093

IUPACmethyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1nc2ccccc2n1C
InChIInChI=1S/C13H17N3O2/c1-9(13(17)18-3)14-8-12-15-10-6-4-5-7-11(10)16(12)2/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyDAXWQOFISUWKES-VIFPVBQESA-N
MW247.30 g/mol
LogP1.22
Rot. Bonds4

About methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate

methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate (PubChem CID 55242093) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
PubChem CID55242093
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1nc2ccccc2n1C
InChIInChI=1S/C13H17N3O2/c1-9(13(17)18-3)14-8-12-15-10-6-4-5-7-11(10)16(12)2/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyDAXWQOFISUWKES-VIFPVBQESA-N
XLogP1.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(1-ethylbenzimidazol-2-yl)methylamino]propanoate
CID 61151100
2-[(1-methylbenzimidazol-2-yl)methylamino]-N-propylpropanamide
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4-methyl-2-[(1-methylbenzimidazol-2-yl)methylamino]pentan-1-ol
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2-methoxy-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 102696777
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
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4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]pent-2-enamide
CID 76861363
methyl 5-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylate
CID 134050321
1-(2,2-dimethylpropyl)-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 110747240
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640025
1-N,1-N-dimethyl-3-N-[(1-methylbenzimidazol-2-yl)methyl]butane-1,3-diamine
CID 63000965
(1R)-1-(4-bromophenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine
CID 78921225

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate (CID 55242093) is methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1nc2ccccc2n1C.
What is the InChIKey of methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate?
The InChIKey is DAXWQOFISUWKES-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(13(17)18-3)14-8-12-15-10-6-4-5-7-11(10)16(12)2/h4-7,9,14H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate?
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate has a molecular weight of 247.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate is sourced from PubChem (CID 55242093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).