1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone

C21H28N2O2 — CID 110655150

IUPAC1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)c2cc(C)n(C3CCCCC3)c2C)cc1
InChIInChI=1S/C21H28N2O2/c1-15-13-20(16(2)23(15)18-7-5-4-6-8-18)21(24)14-22-17-9-11-19(25-3)12-10-17/h9-13,18,22H,4-8,14H2,1-3H3
InChIKeyRMPHSVDMOHSXKO-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.91
Rot. Bonds6

About 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone (PubChem CID 110655150) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
PubChem CID110655150
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)c2cc(C)n(C3CCCCC3)c2C)cc1
InChIInChI=1S/C21H28N2O2/c1-15-13-20(16(2)23(15)18-7-5-4-6-8-18)21(24)14-22-17-9-11-19(25-3)12-10-17/h9-13,18,22H,4-8,14H2,1-3H3
InChIKeyRMPHSVDMOHSXKO-UHFFFAOYSA-N
XLogP4.91
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654645
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
N-[(Z)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(4-methoxyanilino)acetamide
CID 9143748
2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654642
2-(3-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654676
4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654526
2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655164
methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654484
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxyethylamino)ethanone
CID 110654545
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655177
methyl 2-[4-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]phenoxy]acetate
CID 55962259

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone?
The IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone (CID 110655150) is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone?
The canonical SMILES for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone is COc1ccc(NCC(=O)c2cc(C)n(C3CCCCC3)c2C)cc1.
What is the InChIKey of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone?
The InChIKey is RMPHSVDMOHSXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-13-20(16(2)23(15)18-7-5-4-6-8-18)21(24)14-22-17-9-11-19(25-3)12-10-17/h9-13,18,22H,4-8,14H2,1-3H3.
What are the key properties of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone?
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone has a molecular weight of 340.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone is sourced from PubChem (CID 110655150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).