N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide

C20H26N2O3 — CID 91140325

IUPACN-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccccc1)c1cc(O)n(CCC)c1O
InChIInChI=1S/C20H26N2O3/c1-3-5-14-21(17-15-19(24)22(13-4-2)20(17)25)18(23)12-11-16-9-7-6-8-10-16/h6-12,15,24-25H,3-5,13-14H2,1-2H3
InChIKeyUTOGHHWFKHZRNT-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.16
Rot. Bonds8

About N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide

N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide (PubChem CID 91140325) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide
PubChem CID91140325
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide
SMILESCCCCN(C(=O)C=Cc1ccccc1)c1cc(O)n(CCC)c1O
InChIInChI=1S/C20H26N2O3/c1-3-5-14-21(17-15-19(24)22(13-4-2)20(17)25)18(23)12-11-16-9-7-6-8-10-16/h6-12,15,24-25H,3-5,13-14H2,1-2H3
InChIKeyUTOGHHWFKHZRNT-UHFFFAOYSA-N
XLogP4.16
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide (CID 91140325) is N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide is CCCCN(C(=O)C=Cc1ccccc1)c1cc(O)n(CCC)c1O.
What is the InChIKey of N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide?
The InChIKey is UTOGHHWFKHZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-5-14-21(17-15-19(24)22(13-4-2)20(17)25)18(23)12-11-16-9-7-6-8-10-16/h6-12,15,24-25H,3-5,13-14H2,1-2H3.
What are the key properties of N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide?
N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide has a molecular weight of 342.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 91140325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).