ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate

C20H26N2O3 — CID 10688680

IUPACethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
SMILESCCCc1cn(CCCC(=O)OCC)cc1C(=O)c1cccc(N)c1
InChIInChI=1S/C20H26N2O3/c1-3-7-16-13-22(11-6-10-19(23)25-4-2)14-18(16)20(24)15-8-5-9-17(21)12-15/h5,8-9,12-14H,3-4,6-7,10-11,21H2,1-2H3
InChIKeyIWPSJMIYAPFYKT-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.60
Rot. Bonds9

About ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate

ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate (PubChem CID 10688680) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
PubChem CID10688680
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
SMILESCCCc1cn(CCCC(=O)OCC)cc1C(=O)c1cccc(N)c1
InChIInChI=1S/C20H26N2O3/c1-3-7-16-13-22(11-6-10-19(23)25-4-2)14-18(16)20(24)15-8-5-9-17(21)12-15/h5,8-9,12-14H,3-4,6-7,10-11,21H2,1-2H3
InChIKeyIWPSJMIYAPFYKT-UHFFFAOYSA-N
XLogP3.60
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.60
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 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
CID 10904244
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
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-(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 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
CID 19024740
(3-aminophenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 57433379
(3-aminophenyl)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 82266056
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate (CID 10688680) is ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate is CCCc1cn(CCCC(=O)OCC)cc1C(=O)c1cccc(N)c1.
What is the InChIKey of ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate?
The InChIKey is IWPSJMIYAPFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-7-16-13-22(11-6-10-19(23)25-4-2)14-18(16)20(24)15-8-5-9-17(21)12-15/h5,8-9,12-14H,3-4,6-7,10-11,21H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate?
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate has a molecular weight of 342.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate is sourced from PubChem (CID 10688680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).