methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate

C16H18N2O3 — CID 935456

IUPACmethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(C)ccc1C
InChIInChI=1S/C16H18N2O3/c1-11-8-9-12(2)18(11)10-15(19)17-14-7-5-4-6-13(14)16(20)21-3/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyFWBKSLLQVAUOCL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.53
Rot. Bonds4

About methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate (PubChem CID 935456) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
PubChem CID935456
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(C)ccc1C
InChIInChI=1S/C16H18N2O3/c1-11-8-9-12(2)18(11)10-15(19)17-14-7-5-4-6-13(14)16(20)21-3/h4-9H,10H2,1-3H3,(H,17,19)
InChIKeyFWBKSLLQVAUOCL-UHFFFAOYSA-N
XLogP2.53
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
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methyl 2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]benzoate
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methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
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methyl 2-[[2-(4-methylpyrazol-1-yl)acetyl]amino]benzoate
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CID 46507840
methyl 6-[2-(2-methoxycarbonylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024496
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
methyl 2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]benzoate
CID 62100724
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate (CID 935456) is methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(C)ccc1C.
What is the InChIKey of methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate?
The InChIKey is FWBKSLLQVAUOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-8-9-12(2)18(11)10-15(19)17-14-7-5-4-6-13(14)16(20)21-3/h4-9H,10H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 935456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).