1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone

C23H26N2O2 — CID 110654795

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
SMILESCc1cc(C(=O)CNc2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H26N2O2/c1-16(2)27-21-12-10-19(11-13-21)24-15-23(26)22-14-17(3)25(18(22)4)20-8-6-5-7-9-20/h5-14,16,24H,15H2,1-4H3
InChIKeyXRQPCZCDYCIMGY-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.18
Rot. Bonds7

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone (PubChem CID 110654795) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
PubChem CID110654795
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
SMILESCc1cc(C(=O)CNc2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H26N2O2/c1-16(2)27-21-12-10-19(11-13-21)24-15-23(26)22-14-17(3)25(18(22)4)20-8-6-5-7-9-20/h5-14,16,24H,15H2,1-4H3
InChIKeyXRQPCZCDYCIMGY-UHFFFAOYSA-N
XLogP5.18
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654799
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
2-(4-chloro-2,5-dimethoxyanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654822
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone (CID 110654795) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone is Cc1cc(C(=O)CNc2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone?
The InChIKey is XRQPCZCDYCIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16(2)27-21-12-10-19(11-13-21)24-15-23(26)22-14-17(3)25(18(22)4)20-8-6-5-7-9-20/h5-14,16,24H,15H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone has a molecular weight of 362.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone is sourced from PubChem (CID 110654795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).