methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate

C18H19N3O2 — CID 4587225

IUPACmethyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate
SMILESCOC(=O)CCN(c1ccccc1)c1nc2ccccc2n1C
InChIInChI=1S/C18H19N3O2/c1-20-16-11-7-6-10-15(16)19-18(20)21(13-12-17(22)23-2)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyHMUWMPXJJIYYIZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate

methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate (PubChem CID 4587225) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate
PubChem CID4587225
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namemethyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate
SMILESCOC(=O)CCN(c1ccccc1)c1nc2ccccc2n1C
InChIInChI=1S/C18H19N3O2/c1-20-16-11-7-6-10-15(16)19-18(20)21(13-12-17(22)23-2)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyHMUWMPXJJIYYIZ-UHFFFAOYSA-N
XLogP3.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetate
CID 86237797
methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
CID 55608393
methyl 2-[[(R)-(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]acetate
CID 99613603
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
methyl 3-(N-(3,4,6-trichloro-5-cyano-2-pyridinyl)anilino)propanoate
CID 3555703
N,1-dimethyl-N-phenylbenzimidazole-2-carboxamide
CID 110469037
N,1-dimethyl-N-(2-phenylethyl)benzimidazol-2-amine
CID 115144055
3-[methyl-[1-(1-methylbenzimidazol-2-yl)ethyl]amino]propanoic acid
CID 65063064
methyl 3-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-(2-methylpropyl)amino]propanoate
CID 55820421
methyl 2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]acetate
CID 71704250
methyl 3-[N-[2-(dimethylamino)ethyl]anilino]propanoate
CID 57083436
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate?
The IUPAC name of methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate (CID 4587225) is methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate.
What is the SMILES notation for methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate?
The canonical SMILES for methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate is COC(=O)CCN(c1ccccc1)c1nc2ccccc2n1C.
What is the InChIKey of methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate?
The InChIKey is HMUWMPXJJIYYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-20-16-11-7-6-10-15(16)19-18(20)21(13-12-17(22)23-2)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate?
methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate has a molecular weight of 309.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-(1-methylbenzimidazol-2-yl)anilino)propanoate is sourced from PubChem (CID 4587225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).