2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide

C19H21N3O3 — CID 91032921

IUPAC2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide
SMILESCC(O)C(NCc1ccc(OCc2cccc(C#N)c2)cc1)C(N)=O
InChIInChI=1S/C19H21N3O3/c1-13(23)18(19(21)24)22-11-14-5-7-17(8-6-14)25-12-16-4-2-3-15(9-16)10-20/h2-9,13,18,22-23H,11-12H2,1H3,(H2,21,24)
InChIKeyDVBWVZBAHIRZAN-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.46
Rot. Bonds8

About 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide

2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide (PubChem CID 91032921) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide.

Molecular Properties

Compound Name2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide
PubChem CID91032921
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide
SMILESCC(O)C(NCc1ccc(OCc2cccc(C#N)c2)cc1)C(N)=O
InChIInChI=1S/C19H21N3O3/c1-13(23)18(19(21)24)22-11-14-5-7-17(8-6-14)25-12-16-4-2-3-15(9-16)10-20/h2-9,13,18,22-23H,11-12H2,1H3,(H2,21,24)
InChIKeyDVBWVZBAHIRZAN-UHFFFAOYSA-N
XLogP1.46
TPSA108.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-hydroxy-2-[(4-phenoxyphenyl)methylamino]butanamide
CID 57057226
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 118434995
(2S)-1-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propan-1-ol
CID 155791401
(2S)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylamino]-2-phenylacetamide
CID 23625504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide?
The IUPAC name of 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide (CID 91032921) is 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide.
What is the SMILES notation for 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide?
The canonical SMILES for 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide is CC(O)C(NCc1ccc(OCc2cccc(C#N)c2)cc1)C(N)=O.
What is the InChIKey of 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide?
The InChIKey is DVBWVZBAHIRZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(23)18(19(21)24)22-11-14-5-7-17(8-6-14)25-12-16-4-2-3-15(9-16)10-20/h2-9,13,18,22-23H,11-12H2,1H3,(H2,21,24).
What are the key properties of 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide?
2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide has a molecular weight of 339.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide is sourced from PubChem (CID 91032921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).