methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate

C18H19N3O3 — CID 75477992

IUPACmethyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1cc(C#N)cn1C)c1ccccc1C
InChIInChI=1S/C18H19N3O3/c1-13-6-4-5-7-15(13)21(9-8-17(22)24-3)18(23)16-10-14(11-19)12-20(16)2/h4-7,10,12H,8-9H2,1-3H3
InChIKeyZTBWWDRAXOXQKV-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.42
Rot. Bonds5

About methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate

methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate (PubChem CID 75477992) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate
PubChem CID75477992
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namemethyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate
SMILESCOC(=O)CCN(C(=O)c1cc(C#N)cn1C)c1ccccc1C
InChIInChI=1S/C18H19N3O3/c1-13-6-4-5-7-15(13)21(9-8-17(22)24-3)18(23)16-10-14(11-19)12-20(16)2/h4-7,10,12H,8-9H2,1-3H3
InChIKeyZTBWWDRAXOXQKV-UHFFFAOYSA-N
XLogP2.42
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 2542487
N-Benzyl-N,1-dimethylpyrrole-2-carboxamide
CID 11064199
N-benzyl-1-methyl-1H-pyrrole-2-carboxamide
CID 11127627
N-[(4-fluorophenyl)methyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide
CID 11064689
1-Methyl-1H-pyrrole-2-carboxylic acid (3-fluoro-benzyl)-methyl-amide
CID 11746926
N-[(2-fluorophenyl)methyl]-N,1-dimethyl-1H-pyrrole-2-carboxamide
CID 11806940
N-{4-[(Benzyl)(4-cyanophenyl)amino]-1-methylpyrrole-2-carbonyl}pyrrolidine
CID 44568459
(E)-3-(4-fluorophenyl)-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-propenenitrile
CID 7091064
4-[[3-(1-Methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 3232970
2-[1-(2-cyanophenyl)-1H-pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide
CID 3452385
2-[1-(2-cyano-3-{2-[2-(diethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}phenyl)-1H-pyrrol-2-yl]-N,N-diethyl-2-oxoacetamide
CID 3759704
(1-Methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2532675

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate?
The IUPAC name of methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate (CID 75477992) is methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate.
What is the SMILES notation for methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate?
The canonical SMILES for methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate is COC(=O)CCN(C(=O)c1cc(C#N)cn1C)c1ccccc1C.
What is the InChIKey of methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate?
The InChIKey is ZTBWWDRAXOXQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13-6-4-5-7-15(13)21(9-8-17(22)24-3)18(23)16-10-14(11-19)12-20(16)2/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate?
methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate has a molecular weight of 325.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-(4-cyano-1-methylpyrrole-2-carbonyl)-2-methylanilino)propanoate is sourced from PubChem (CID 75477992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).