2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide

C14H21ClN2O2 — CID 43568043

IUPAC2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CC(=O)NC(C)C
InChIInChI=1S/C14H21ClN2O2/c1-8(2)16-13(18)7-17-9(3)6-12(11(17)5)14(19)10(4)15/h6,8,10H,7H2,1-5H3,(H,16,18)
InChIKeyFFPBDPDTDXLULN-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.44
Rot. Bonds5

About 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide

2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide (PubChem CID 43568043) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
PubChem CID43568043
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CC(=O)NC(C)C
InChIInChI=1S/C14H21ClN2O2/c1-8(2)16-13(18)7-17-9(3)6-12(11(17)5)14(19)10(4)15/h6,8,10H,7H2,1-5H3,(H,16,18)
InChIKeyFFPBDPDTDXLULN-UHFFFAOYSA-N
XLogP2.44
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 43421967
2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
CID 106188032
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
CID 63830494
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
CID 113494203
2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 107164891
2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
CID 60906504
2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one
CID 64686819

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide (CID 43568043) is 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide is Cc1cc(C(=O)C(C)Cl)c(C)n1CC(=O)NC(C)C.
What is the InChIKey of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is FFPBDPDTDXLULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-8(2)16-13(18)7-17-9(3)6-12(11(17)5)14(19)10(4)15/h6,8,10H,7H2,1-5H3,(H,16,18).
What are the key properties of 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide?
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 284.79 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 43568043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).