(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile

C23H27FN2O2 — CID 70594439

IUPAC(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
SMILESC/C(=C/C#N)c1ccc(OCC(O)CNC(C)CCc2ccccc2)c(F)c1
InChIInChI=1S/C23H27FN2O2/c1-17(12-13-25)20-10-11-23(22(24)14-20)28-16-21(27)15-26-18(2)8-9-19-6-4-3-5-7-19/h3-7,10-12,14,18,21,26-27H,8-9,15-16H2,1-2H3/b17-12-
InChIKeyDKLLQKCWSONLTJ-ATVHPVEESA-N
MW382.48 g/mol
LogP4.10
Rot. Bonds10

About (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile

(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile (PubChem CID 70594439) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
PubChem CID70594439
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
SMILESC/C(=C/C#N)c1ccc(OCC(O)CNC(C)CCc2ccccc2)c(F)c1
InChIInChI=1S/C23H27FN2O2/c1-17(12-13-25)20-10-11-23(22(24)14-20)28-16-21(27)15-26-18(2)8-9-19-6-4-3-5-7-19/h3-7,10-12,14,18,21,26-27H,8-9,15-16H2,1-2H3/b17-12-
InChIKeyDKLLQKCWSONLTJ-ATVHPVEESA-N
XLogP4.10
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
4,4-dimethyl-1-(4-phenylbutan-2-ylamino)pentan-2-ol
CID 103729747
2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 21488921
N-butyl-4-[(3R)-3-[(2-hydroxy-3-phenoxypropyl)amino]butyl]benzamide
CID 67905497
5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 21434094
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54364426
ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
CID 54125504
4-[(3R)-3-[[(2S)-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide
CID 70495016
1-(diethylamino)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 60710732
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile?
The IUPAC name of (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile (CID 70594439) is (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile is C/C(=C/C#N)c1ccc(OCC(O)CNC(C)CCc2ccccc2)c(F)c1.
What is the InChIKey of (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile?
The InChIKey is DKLLQKCWSONLTJ-ATVHPVEESA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-17(12-13-25)20-10-11-23(22(24)14-20)28-16-21(27)15-26-18(2)8-9-19-6-4-3-5-7-19/h3-7,10-12,14,18,21,26-27H,8-9,15-16H2,1-2H3/b17-12-.
What are the key properties of (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile?
(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile has a molecular weight of 382.48 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile is sourced from PubChem (CID 70594439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).