ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate

C17H22N2O3 — CID 28805859

IUPACethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(N)c(-c2cccc(OCC)c2)n(C)c1C
InChIInChI=1S/C17H22N2O3/c1-5-21-13-9-7-8-12(10-13)16-15(18)14(11(3)19(16)4)17(20)22-6-2/h7-10H,5-6,18H2,1-4H3
InChIKeyKAHSTOLTQXQLQA-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate

ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate (PubChem CID 28805859) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate
PubChem CID28805859
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(N)c(-c2cccc(OCC)c2)n(C)c1C
InChIInChI=1S/C17H22N2O3/c1-5-21-13-9-7-8-12(10-13)16-15(18)14(11(3)19(16)4)17(20)22-6-2/h7-10H,5-6,18H2,1-4H3
InChIKeyKAHSTOLTQXQLQA-UHFFFAOYSA-N
XLogP3.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-5-[3-amino-4-ethoxycarbonyl-1-(4-ethoxyphenyl)-5-methylpyrrol-2-yl]-1-(4-ethoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11813846
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
ethyl 4-(3-bromophenyl)-5-(4-chlorophenyl)-1,2-dimethylpyrrole-3-carboxylate
CID 71606585
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602
ethyl 2,4-dihydroxy-6-(3-methoxyphenyl)benzoate
CID 10779697
2-(3-ethoxyphenyl)aniline
CID 57482711
2-(3-ethoxyphenyl)-6-fluoroaniline
CID 107602864
ethyl 2-[3-(furan-3-yl)phenoxy]acetate
CID 123534132
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate (CID 28805859) is ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(N)c(-c2cccc(OCC)c2)n(C)c1C.
What is the InChIKey of ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is KAHSTOLTQXQLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-5-21-13-9-7-8-12(10-13)16-15(18)14(11(3)19(16)4)17(20)22-6-2/h7-10H,5-6,18H2,1-4H3.
What are the key properties of ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate?
ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-(3-ethoxyphenyl)-1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 28805859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).