1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone

C22H30N2O2 — CID 110656374

IUPAC1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2cccc(N(C)C)c2)c(C)n1C1CCCCC1
InChIInChI=1S/C22H30N2O2/c1-16-13-21(17(2)24(16)18-9-6-5-7-10-18)22(25)15-26-20-12-8-11-19(14-20)23(3)4/h8,11-14,18H,5-7,9-10,15H2,1-4H3
InChIKeyXBRPPIOZMUGTSL-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.94
Rot. Bonds6

About 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone (PubChem CID 110656374) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone
PubChem CID110656374
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2cccc(N(C)C)c2)c(C)n1C1CCCCC1
InChIInChI=1S/C22H30N2O2/c1-16-13-21(17(2)24(16)18-9-6-5-7-10-18)22(25)15-26-20-12-8-11-19(14-20)23(3)4/h8,11-14,18H,5-7,9-10,15H2,1-4H3
InChIKeyXBRPPIOZMUGTSL-UHFFFAOYSA-N
XLogP4.94
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-phenoxyethanone
CID 110656364
2-(3-chlorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110656226
methyl 4-[3-[2-[3-(dimethylamino)phenoxy]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058443
2-[3-(dimethylamino)phenoxy]-1-phenylethanone
CID 60773053
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528078
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 110655106
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
methyl 2-[4-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]phenoxy]acetate
CID 55962259
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]acetic acid
CID 119172084
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 110656705

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone?
The IUPAC name of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone (CID 110656374) is 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone is Cc1cc(C(=O)COc2cccc(N(C)C)c2)c(C)n1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone?
The InChIKey is XBRPPIOZMUGTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-16-13-21(17(2)24(16)18-9-6-5-7-10-18)22(25)15-26-20-12-8-11-19(14-20)23(3)4/h8,11-14,18H,5-7,9-10,15H2,1-4H3.
What are the key properties of 1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone?
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[3-(dimethylamino)phenoxy]ethanone has a molecular weight of 354.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 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-[3-(dimethylamino)phenoxy]ethanone is sourced from PubChem (CID 110656374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).