5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline

C23H29F2NO3 — CID 25004732

IUPAC5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline
SMILESCONc1cc(C2CCCC2)ccc1OCCCCOCc1cc(F)ccc1F
InChIInChI=1S/C23H29F2NO3/c1-27-26-22-15-18(17-6-2-3-7-17)8-11-23(22)29-13-5-4-12-28-16-19-14-20(24)9-10-21(19)25/h8-11,14-15,17,26H,2-7,12-13,16H2,1H3
InChIKeyIUHGUSXBABUFTN-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.97
Rot. Bonds11

About 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline

5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline (PubChem CID 25004732) has the molecular formula C23H29F2NO3 and a molecular weight of 405.49 g/mol. Its IUPAC name is 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline.

Molecular Properties

Compound Name5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline
PubChem CID25004732
Molecular FormulaC23H29F2NO3
Molecular Weight405.49 g/mol
Exact Mass405.21
IUPAC Name5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline
SMILESCONc1cc(C2CCCC2)ccc1OCCCCOCc1cc(F)ccc1F
InChIInChI=1S/C23H29F2NO3/c1-27-26-22-15-18(17-6-2-3-7-17)8-11-23(22)29-13-5-4-12-28-16-19-14-20(24)9-10-21(19)25/h8-11,14-15,17,26H,2-7,12-13,16H2,1H3
InChIKeyIUHGUSXBABUFTN-UHFFFAOYSA-N
XLogP5.97
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-ethoxyaniline
CID 25004056
2-[(2,5-difluorophenyl)methoxy]-N-methylethanamine
CID 62335881
N-[[5-fluoro-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 107696508
2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-5-(2-methylsulfanylethoxy)aniline
CID 25005073
4-(4-cyclohexylphenyl)-2-fluoro-1-pentoxybenzene
CID 173349754
N-[3-(2,5-difluorophenoxy)propyl]cyclohexanamine
CID 63273078
4-(4-cyclohexylphenyl)-2-fluoro-1-octoxybenzene
CID 173349723
2-cyclopentyl-4-fluoro-1-methoxybenzene
CID 67457026
1,4-difluoro-2-[2-(4-methylphenoxy)ethoxymethyl]benzene
CID 58376810
N-cyclohexyl-5-fluoro-2-methoxyaniline
CID 82539597
2-(chloromethyl)-1-(2-cyclohexylethoxy)-4-fluorobenzene
CID 114191447
4-(4-cyclohexylphenyl)-2-fluoro-1-propoxybenzene
CID 18960186

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline?
The IUPAC name of 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline (CID 25004732) is 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline.
What is the SMILES notation for 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline?
The canonical SMILES for 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline is CONc1cc(C2CCCC2)ccc1OCCCCOCc1cc(F)ccc1F.
What is the InChIKey of 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline?
The InChIKey is IUHGUSXBABUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO3/c1-27-26-22-15-18(17-6-2-3-7-17)8-11-23(22)29-13-5-4-12-28-16-19-14-20(24)9-10-21(19)25/h8-11,14-15,17,26H,2-7,12-13,16H2,1H3.
What are the key properties of 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline?
5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline has a molecular weight of 405.49 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-[4-[(2,5-difluorophenyl)methoxy]butoxy]-N-methoxyaniline is sourced from PubChem (CID 25004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).