4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

C17H20N2O4 — CID 18112118

IUPAC4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)c1OC
InChIInChI=1S/C17H20N2O4/c1-11(20)13-8-14(18-9-13)17(21)19(2)10-12-6-5-7-15(22-3)16(12)23-4/h5-9,18H,10H2,1-4H3
InChIKeyHVOMYJFCJRCDOS-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.51
Rot. Bonds6

About 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 18112118) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID18112118
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)c1OC
InChIInChI=1S/C17H20N2O4/c1-11(20)13-8-14(18-9-13)17(21)19(2)10-12-6-5-7-15(22-3)16(12)23-4/h5-9,18H,10H2,1-4H3
InChIKeyHVOMYJFCJRCDOS-UHFFFAOYSA-N
XLogP2.51
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18112110
N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 18111968
2,5-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 18112013
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxy-N-methylpyridine-2-carboxamide
CID 171676146
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoro-N-methylbenzamide
CID 18112106
N-[(2,3-dimethoxyphenyl)methyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 18112138
N-[(2,3-dimethoxyphenyl)methyl]-N,2,4,5-tetramethylfuran-3-carboxamide
CID 47012981
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-N-methylbenzamide
CID 18112121
N-[(2,3-dimethoxyphenyl)methyl]-3-(ethylsulfamoyl)-N-methylbenzamide
CID 36544729
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylfuran-3-carboxamide
CID 106685743

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 18112118) is 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide is COc1cccc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)c1OC.
What is the InChIKey of 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is HVOMYJFCJRCDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(20)13-8-14(18-9-13)17(21)19(2)10-12-6-5-7-15(22-3)16(12)23-4/h5-9,18H,10H2,1-4H3.
What are the key properties of 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18112118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).