2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C22H23ClN2O2 — CID 110653963

IUPAC2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc(OCc3ccc(Cl)cc3)cc2)c(C)n1C
InChIInChI=1S/C22H23ClN2O2/c1-15-12-21(16(2)25(15)3)22(26)13-24-19-8-10-20(11-9-19)27-14-17-4-6-18(23)7-5-17/h4-12,24H,13-14H2,1-3H3
InChIKeyQMEDZRYDSZGBNE-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.17
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110653963) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110653963
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc(OCc3ccc(Cl)cc3)cc2)c(C)n1C
InChIInChI=1S/C22H23ClN2O2/c1-15-12-21(16(2)25(15)3)22(26)13-24-19-8-10-20(11-9-19)27-14-17-4-6-18(23)7-5-17/h4-12,24H,13-14H2,1-3H3
InChIKeyQMEDZRYDSZGBNE-UHFFFAOYSA-N
XLogP5.17
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.17
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-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
2-(3,5-dichlorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623947
2-[4-[(4-chlorophenyl)methoxy]anilino]-N-cyclopropylacetamide
CID 108992910
2-(3-chloro-4-fluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60624523
2-(4-chloroanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126368921
N-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84549660
N'-tert-butyl-N-[4-[(4-chlorophenyl)methoxy]phenyl]oxamide
CID 108986374
N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(3-cyanoanilino)acetamide
CID 109011133
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
(2S)-2-amino-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 22690589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110653963) is 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNc2ccc(OCc3ccc(Cl)cc3)cc2)c(C)n1C.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is QMEDZRYDSZGBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15-12-21(16(2)25(15)3)22(26)13-24-19-8-10-20(11-9-19)27-14-17-4-6-18(23)7-5-17/h4-12,24H,13-14H2,1-3H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 382.89 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]anilino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110653963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).