4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid

C25H36N2O3 — CID 139750084

IUPAC4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
SMILESCCCCCCCCNc1cccc(C(=O)c2cn(CCCC(=O)O)cc2CC)c1
InChIInChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-15-26-22-13-10-12-21(17-22)25(30)23-19-27(18-20(23)4-2)16-11-14-24(28)29/h10,12-13,17-19,26H,3-9,11,14-16H2,1-2H3,(H,28,29)
InChIKeyVFKZODMNWGNKSS-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.92
Rot. Bonds15

About 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid

4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid (PubChem CID 139750084) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
PubChem CID139750084
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
SMILESCCCCCCCCNc1cccc(C(=O)c2cn(CCCC(=O)O)cc2CC)c1
InChIInChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-15-26-22-13-10-12-21(17-22)25(30)23-19-27(18-20(23)4-2)16-11-14-24(28)29/h10,12-13,17-19,26H,3-9,11,14-16H2,1-2H3,(H,28,29)
InChIKeyVFKZODMNWGNKSS-UHFFFAOYSA-N
XLogP5.92
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
N-methyl-3-(octylamino)benzamide
CID 43130223
[3-oxo-3-[3-(pentylamino)phenyl]propyl]carbamic acid
CID 67296625
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
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
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
N-[3-(octylamino)phenyl]propanamide
CID 43130255
3-bromo-N-octylaniline
CID 43129310
[2-amino-5-(butylamino)phenyl]-phenylmethanone
CID 154388961

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid (CID 139750084) is 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid is CCCCCCCCNc1cccc(C(=O)c2cn(CCCC(=O)O)cc2CC)c1.
What is the InChIKey of 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid?
The InChIKey is VFKZODMNWGNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-3-5-6-7-8-9-15-26-22-13-10-12-21(17-22)25(30)23-19-27(18-20(23)4-2)16-11-14-24(28)29/h10,12-13,17-19,26H,3-9,11,14-16H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid?
4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid has a molecular weight of 412.57 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 139750084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).