2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one

C17H27ClN2O — CID 107164891

IUPAC2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CC1(C)CCN(C)CC1
InChIInChI=1S/C17H27ClN2O/c1-12-10-15(16(21)13(2)18)14(3)20(12)11-17(4)6-8-19(5)9-7-17/h10,13H,6-9,11H2,1-5H3
InChIKeyIAEXRXPMJOFMGM-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.65
Rot. Bonds4

About 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one

2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 107164891) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID107164891
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CC1(C)CCN(C)CC1
InChIInChI=1S/C17H27ClN2O/c1-12-10-15(16(21)13(2)18)14(3)20(12)11-17(4)6-8-19(5)9-7-17/h10,13H,6-9,11H2,1-5H3
InChIKeyIAEXRXPMJOFMGM-UHFFFAOYSA-N
XLogP3.65
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.65
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

2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
CID 63830494
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2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
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CID 113494203
2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one
CID 64686819
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
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CID 60906504
2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
CID 106038781
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 107164891) is 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1CC1(C)CCN(C)CC1.
What is the InChIKey of 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is IAEXRXPMJOFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-12-10-15(16(21)13(2)18)14(3)20(12)11-17(4)6-8-19(5)9-7-17/h10,13H,6-9,11H2,1-5H3.
What are the key properties of 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 310.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 107164891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).