4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C19H23BrN2O4 — CID 17475469

IUPAC4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C19H23BrN2O4/c1-10-17(12(3)23)11(2)22-18(10)19(24)21-7-6-13-8-15(25-4)16(26-5)9-14(13)20/h8-9,22H,6-7H2,1-5H3,(H,21,24)
InChIKeyLBNKUPUZGISHBU-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.59
Rot. Bonds7

About 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 17475469) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID17475469
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1cc(Br)c(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C19H23BrN2O4/c1-10-17(12(3)23)11(2)22-18(10)19(24)21-7-6-13-8-15(25-4)16(26-5)9-14(13)20/h8-9,22H,6-7H2,1-5H3,(H,21,24)
InChIKeyLBNKUPUZGISHBU-UHFFFAOYSA-N
XLogP3.59
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8944747
5-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 22518846
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-difluorobenzamide
CID 9247147
4-acetyl-N-(3,4-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2519212
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2,4-dichloro-5-fluorobenzamide
CID 27447242
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 1043063
4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 38993918
5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 50957533
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24551293
4-(2-amino-2-oxoethoxy)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
CID 24517297
methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27647414
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8680728

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 17475469) is 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1cc(Br)c(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is LBNKUPUZGISHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-10-17(12(3)23)11(2)22-18(10)19(24)21-7-6-13-8-15(25-4)16(26-5)9-14(13)20/h8-9,22H,6-7H2,1-5H3,(H,21,24).
What are the key properties of 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 423.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 17475469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).