2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C19H25ClN2O — CID 110654055

IUPAC2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNCCc2cccc(Cl)c2)c(C)n1C(C)C
InChIInChI=1S/C19H25ClN2O/c1-13(2)22-14(3)10-18(15(22)4)19(23)12-21-9-8-16-6-5-7-17(20)11-16/h5-7,10-11,13,21H,8-9,12H2,1-4H3
InChIKeyGHSHZABERIMQCX-UHFFFAOYSA-N
MW332.88 g/mol
LogP4.35
Rot. Bonds7

About 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 110654055) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID110654055
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNCCc2cccc(Cl)c2)c(C)n1C(C)C
InChIInChI=1S/C19H25ClN2O/c1-13(2)22-14(3)10-18(15(22)4)19(23)12-21-9-8-16-6-5-7-17(20)11-16/h5-7,10-11,13,21H,8-9,12H2,1-4H3
InChIKeyGHSHZABERIMQCX-UHFFFAOYSA-N
XLogP4.35
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654006
2-(3,5-dichloroanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654146
2-(2,5-dichloroanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654145
N-(4-acetamidophenyl)-2-[2-(3-chlorophenyl)ethylamino]acetamide
CID 109006756
2-[2-(3-chlorophenyl)ethylamino]-N-(3,4-dimethylphenyl)acetamide
CID 109006709
methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 59991850
2-[2-(3-chlorophenyl)ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996919
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(1-phenylethylamino)ethanone
CID 110654010
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
CID 109006698
N-[2-(3-chlorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethylamino]acetamide
CID 109002830
methyl 4-chloro-3-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 109006759

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 110654055) is 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNCCc2cccc(Cl)c2)c(C)n1C(C)C.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is GHSHZABERIMQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-13(2)22-14(3)10-18(15(22)4)19(23)12-21-9-8-16-6-5-7-17(20)11-16/h5-7,10-11,13,21H,8-9,12H2,1-4H3.
What are the key properties of 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 332.88 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethylamino]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).