2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone

C27H31ClN2O3 — CID 66977684

IUPAC2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
SMILESCCN(CC)CCCOc1ccc(C(=O)CNc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H31ClN2O3/c1-3-30(4-2)18-5-19-32-24-12-6-21(7-13-24)27(31)20-29-23-10-16-26(17-11-23)33-25-14-8-22(28)9-15-25/h6-17,29H,3-5,18-20H2,1-2H3
InChIKeyZDMWXRIETZHWRV-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.54
Rot. Bonds13

About 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone

2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone (PubChem CID 66977684) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
PubChem CID66977684
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
SMILESCCN(CC)CCCOc1ccc(C(=O)CNc2ccc(Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H31ClN2O3/c1-3-30(4-2)18-5-19-32-24-12-6-21(7-13-24)27(31)20-29-23-10-16-26(17-11-23)33-25-14-8-22(28)9-15-25/h6-17,29H,3-5,18-20H2,1-2H3
InChIKeyZDMWXRIETZHWRV-UHFFFAOYSA-N
XLogP6.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
2-[4-(4-chlorophenoxy)phenoxy]-N,N-diethylethanamine
CID 21318117
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
2-[3-(4-chlorophenoxy)propyl-ethylamino]ethanol
CID 60685925
3-[3-(4-chlorophenoxy)propyl-ethylamino]propan-1-ol
CID 115666232
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
N-[4-[3-(diethylamino)propoxy]phenyl]propanamide
CID 174597936
6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide
CID 86303919
1-[4-[2-(4-chlorophenoxy)ethylamino]phenyl]ethanone
CID 82095847
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
N-[4-[3-(diethylamino)propoxy]phenyl]-2-methoxy-2-methylpentanamide
CID 133245961
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
The IUPAC name of 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone (CID 66977684) is 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
The canonical SMILES for 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone is CCN(CC)CCCOc1ccc(C(=O)CNc2ccc(Oc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
The InChIKey is ZDMWXRIETZHWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-3-30(4-2)18-5-19-32-24-12-6-21(7-13-24)27(31)20-29-23-10-16-26(17-11-23)33-25-14-8-22(28)9-15-25/h6-17,29H,3-5,18-20H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone has a molecular weight of 467.01 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone is sourced from PubChem (CID 66977684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).