ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate

C20H26N2O3 — CID 10854797

IUPACethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2ccc(N)cc2)c(C(C)C)c1
InChIInChI=1S/C20H26N2O3/c1-4-25-19(23)6-5-11-22-12-17(14(2)3)18(13-22)20(24)15-7-9-16(21)10-8-15/h7-10,12-14H,4-6,11,21H2,1-3H3
InChIKeyASYQBDIKMLHWBV-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.77
Rot. Bonds8

About ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate

ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate (PubChem CID 10854797) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
PubChem CID10854797
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2ccc(N)cc2)c(C(C)C)c1
InChIInChI=1S/C20H26N2O3/c1-4-25-19(23)6-5-11-22-12-17(14(2)3)18(13-22)20(24)15-7-9-16(21)10-8-15/h7-10,12-14H,4-6,11,21H2,1-3H3
InChIKeyASYQBDIKMLHWBV-UHFFFAOYSA-N
XLogP3.77
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
CID 10688680
ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
CID 79102011
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
ethyl 4-[3-[4-[2,2-bis[4-(2-methylpropyl)phenyl]ethyl]benzoyl]indol-1-yl]butanoate
CID 19024837
ethyl 4-aminobenzoate;ethyl 3-aminopropanoate
CID 159822320
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate (CID 10854797) is ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2ccc(N)cc2)c(C(C)C)c1.
What is the InChIKey of ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate?
The InChIKey is ASYQBDIKMLHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-25-19(23)6-5-11-22-12-17(14(2)3)18(13-22)20(24)15-7-9-16(21)10-8-15/h7-10,12-14H,4-6,11,21H2,1-3H3.
What are the key properties of ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate?
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate has a molecular weight of 342.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate is sourced from PubChem (CID 10854797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).