2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide

C16H17ClN2O2 — CID 3830712

IUPAC2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-10-9-14(15(20)16(21)18(3)4)11(2)19(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3
InChIKeyCDTMGCMXWSLVGB-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.02
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 3830712) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID3830712
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-10-9-14(15(20)16(21)18(3)4)11(2)19(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3
InChIKeyCDTMGCMXWSLVGB-UHFFFAOYSA-N
XLogP3.02
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 3830712) is 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide is Cc1cc(C(=O)C(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is CDTMGCMXWSLVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-9-14(15(20)16(21)18(3)4)11(2)19(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3.
What are the key properties of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 304.78 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 3830712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).