3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline

C27H25ClN2O3 — CID 10298288

IUPAC3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(N(Cc2cccnc2)c2ccccc2)cc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3/c1-31-26-14-11-24(18-27(26)33-17-16-32-25-12-9-22(28)10-13-25)30(23-7-3-2-4-8-23)20-21-6-5-15-29-19-21/h2-15,18-19H,16-17,20H2,1H3
InChIKeyNGYBATAEDWTTSV-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.54
Rot. Bonds10

About 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline

3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline (PubChem CID 10298288) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
PubChem CID10298288
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
SMILESCOc1ccc(N(Cc2cccnc2)c2ccccc2)cc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3/c1-31-26-14-11-24(18-27(26)33-17-16-32-25-12-9-22(28)10-13-25)30(23-7-3-2-4-8-23)20-21-6-5-15-29-19-21/h2-15,18-19H,16-17,20H2,1H3
InChIKeyNGYBATAEDWTTSV-UHFFFAOYSA-N
XLogP6.54
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 22747558
3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)-N-[4-(3-pyridin-4-ylpropoxy)phenyl]aniline
CID 10279152
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101
N-(3-chloro-4-fluorophenyl)-3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 10224353
2-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 142170864
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
N-(3-chlorophenyl)-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
CID 18453298
(2R)-3-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]propane-1,2-diol
CID 44603330
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
N-(3-chlorophenyl)sulfonyl-4-[3-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzamide
CID 68953629
N-[2-[4-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]phenoxy]ethyl]butane-1-sulfonamide
CID 10166259

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline (CID 10298288) is 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline is COc1ccc(N(Cc2cccnc2)c2ccccc2)cc1OCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is NGYBATAEDWTTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-31-26-14-11-24(18-27(26)33-17-16-32-25-12-9-22(28)10-13-25)30(23-7-3-2-4-8-23)20-21-6-5-15-29-19-21/h2-15,18-19H,16-17,20H2,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline?
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 460.96 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 10298288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).