2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C14H21ClN2O — CID 62979236

IUPAC2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCN(C)C1CC1
InChIInChI=1S/C14H21ClN2O/c1-10-8-13(14(18)9-15)11(2)17(10)7-6-16(3)12-4-5-12/h8,12H,4-7,9H2,1-3H3
InChIKeyHEFQYKLWNCEURT-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.62
Rot. Bonds6

About 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 62979236) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID62979236
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1CCN(C)C1CC1
InChIInChI=1S/C14H21ClN2O/c1-10-8-13(14(18)9-15)11(2)17(10)7-6-16(3)12-4-5-12/h8,12H,4-7,9H2,1-3H3
InChIKeyHEFQYKLWNCEURT-UHFFFAOYSA-N
XLogP2.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Laccase
CID 3153309
2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethanone
CID 1536623
2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 693331
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880072
1-Isopropyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2466723
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
methyl 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]butanoate
CID 2115242
2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442137
2-chloro-1-{1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442307
4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
CID 5150932

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 62979236) is 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1CCN(C)C1CC1.
What is the InChIKey of 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is HEFQYKLWNCEURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10-8-13(14(18)9-15)11(2)17(10)7-6-16(3)12-4-5-12/h8,12H,4-7,9H2,1-3H3.
What are the key properties of 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 268.79 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 62979236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).