methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate

C23H26N2O3 — CID 142834905

IUPACmethyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOc1ccc(C)cc1Cc1ccc(C)n1-c1cc(N)cc(C(=O)OC)c1
InChIInChI=1S/C23H26N2O3/c1-5-28-22-9-6-15(2)10-17(22)12-20-8-7-16(3)25(20)21-13-18(23(26)27-4)11-19(24)14-21/h6-11,13-14H,5,12,24H2,1-4H3
InChIKeyVIRGZHHSDFWSOF-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.45
Rot. Bonds6

About methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate

methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 142834905) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID142834905
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOc1ccc(C)cc1Cc1ccc(C)n1-c1cc(N)cc(C(=O)OC)c1
InChIInChI=1S/C23H26N2O3/c1-5-28-22-9-6-15(2)10-17(22)12-20-8-7-16(3)25(20)21-13-18(23(26)27-4)11-19(24)14-21/h6-11,13-14H,5,12,24H2,1-4H3
InChIKeyVIRGZHHSDFWSOF-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-ethoxybenzoate
CID 45089063
1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
CID 161076644
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
1-ethoxy-2-ethyl-4-methylbenzene;2-methylbut-2-ene
CID 143611312
2-(2-ethoxy-4-methylphenyl)acetamide
CID 146656384
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
1-(3-amino-4-ethoxyphenyl)-2-(methylamino)ethanone
CID 82258591
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440
ethyl 3,4-diethoxybenzoate
CID 586407
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate (CID 142834905) is methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate is CCOc1ccc(C)cc1Cc1ccc(C)n1-c1cc(N)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is VIRGZHHSDFWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-28-22-9-6-15(2)10-17(22)12-20-8-7-16(3)25(20)21-13-18(23(26)27-4)11-19(24)14-21/h6-11,13-14H,5,12,24H2,1-4H3.
What are the key properties of methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate?
methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 142834905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).