4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide

C16H18N2O2 — CID 22163927

IUPAC4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide
SMILESCc1cc(C=O)c(C)n1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-9-14(10-19)12(2)18(11)15-7-5-13(6-8-15)16(20)17(3)4/h5-10H,1-4H3
InChIKeyQPWNOONOWPNOFS-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.61
Rot. Bonds3

About 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide

4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide (PubChem CID 22163927) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide
PubChem CID22163927
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide
SMILESCc1cc(C=O)c(C)n1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H18N2O2/c1-11-9-14(10-19)12(2)18(11)15-7-5-13(6-8-15)16(20)17(3)4/h5-10H,1-4H3
InChIKeyQPWNOONOWPNOFS-UHFFFAOYSA-N
XLogP2.61
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide?
The IUPAC name of 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide (CID 22163927) is 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide is Cc1cc(C=O)c(C)n1-c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide?
The InChIKey is QPWNOONOWPNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-9-14(10-19)12(2)18(11)15-7-5-13(6-8-15)16(20)17(3)4/h5-10H,1-4H3.
What are the key properties of 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide?
4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide has a molecular weight of 270.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 22163927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).