ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C20H25BrN2O4 — CID 29221264

IUPACethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N(C)Cc2cc(Br)ccc2OC)c1C
InChIInChI=1S/C20H25BrN2O4/c1-6-27-20(25)17-9-13(2)23(14(17)3)12-19(24)22(4)11-15-10-16(21)7-8-18(15)26-5/h7-10H,6,11-12H2,1-5H3
InChIKeyKYRYLIZNZIXBGD-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.71
Rot. Bonds7

About ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 29221264) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID29221264
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Nameethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N(C)Cc2cc(Br)ccc2OC)c1C
InChIInChI=1S/C20H25BrN2O4/c1-6-27-20(25)17-9-13(2)23(14(17)3)12-19(24)22(4)11-15-10-16(21)7-8-18(15)26-5/h7-10H,6,11-12H2,1-5H3
InChIKeyKYRYLIZNZIXBGD-UHFFFAOYSA-N
XLogP3.71
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 90379206
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9159152
(2R)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267692
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 29221264) is ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)N(C)Cc2cc(Br)ccc2OC)c1C.
What is the InChIKey of ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KYRYLIZNZIXBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-6-27-20(25)17-9-13(2)23(14(17)3)12-19(24)22(4)11-15-10-16(21)7-8-18(15)26-5/h7-10H,6,11-12H2,1-5H3.
What are the key properties of ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 29221264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).