1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone

C22H30N2O — CID 110655097

IUPAC1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone
SMILESCc1cc(C(=O)CNCCc2ccccc2)c(C)n1C1CCCCC1
InChIInChI=1S/C22H30N2O/c1-17-15-21(18(2)24(17)20-11-7-4-8-12-20)22(25)16-23-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,15,20,23H,4,7-8,11-14,16H2,1-2H3
InChIKeyXAXVJEBGHFHLMT-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.63
Rot. Bonds7

About 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone (PubChem CID 110655097) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone
PubChem CID110655097
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone
SMILESCc1cc(C(=O)CNCCc2ccccc2)c(C)n1C1CCCCC1
InChIInChI=1S/C22H30N2O/c1-17-15-21(18(2)24(17)20-11-7-4-8-12-20)22(25)16-23-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,15,20,23H,4,7-8,11-14,16H2,1-2H3
InChIKeyXAXVJEBGHFHLMT-UHFFFAOYSA-N
XLogP4.63
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.63
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

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxyethylamino)ethanone
CID 110654545
2-[benzyl(ethyl)amino]-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110655093
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-phenoxyethanone
CID 110656364
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655177
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654383
2-(4-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654645
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
2-(3-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654676
methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654483
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone?
The IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone (CID 110655097) is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone?
The canonical SMILES for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone is Cc1cc(C(=O)CNCCc2ccccc2)c(C)n1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone?
The InChIKey is XAXVJEBGHFHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-17-15-21(18(2)24(17)20-11-7-4-8-12-20)22(25)16-23-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,15,20,23H,4,7-8,11-14,16H2,1-2H3.
What are the key properties of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone?
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone has a molecular weight of 338.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(2-phenylethylamino)ethanone is sourced from PubChem (CID 110655097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).