N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

C24H26ClFN2O3 — CID 66526211

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCCOc1cc(CNCCCOc2ccccn2)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H26ClFN2O3/c1-2-29-23-14-18(16-27-11-5-13-30-24-6-3-4-12-28-24)7-10-22(23)31-17-19-8-9-20(26)15-21(19)25/h3-4,6-10,12,14-15,27H,2,5,11,13,16-17H2,1H3
InChIKeyNUMSMYPPLHQHOY-UHFFFAOYSA-N
MW444.93 g/mol
LogP5.41
Rot. Bonds12

About N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66526211) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66526211
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCCOc1cc(CNCCCOc2ccccn2)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H26ClFN2O3/c1-2-29-23-14-18(16-27-11-5-13-30-24-6-3-4-12-28-24)7-10-22(23)31-17-19-8-9-20(26)15-21(19)25/h3-4,6-10,12,14-15,27H,2,5,11,13,16-17H2,1H3
InChIKeyNUMSMYPPLHQHOY-UHFFFAOYSA-N
XLogP5.41
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.41
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

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526033
N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525941
N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525983
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine;hydrochloride
CID 132897324
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526136
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N'-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215470
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 124869858
N-[(3,4-dichlorophenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 51051733

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66526211) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is CCOc1cc(CNCCCOc2ccccn2)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is NUMSMYPPLHQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-2-29-23-14-18(16-27-11-5-13-30-24-6-3-4-12-28-24)7-10-22(23)31-17-19-8-9-20(26)15-21(19)25/h3-4,6-10,12,14-15,27H,2,5,11,13,16-17H2,1H3.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 444.93 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66526211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).