4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide

C17H26N2O4 — CID 21450221

IUPAC4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-12(2)19-10-14(20)11-23-15-6-4-13(5-7-15)16(21)8-9-17(22)18-3/h4-7,12,14,19-20H,8-11H2,1-3H3,(H,18,22)
InChIKeyGIYHIXRKARCHKY-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.13
Rot. Bonds10

About 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide

4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide (PubChem CID 21450221) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide
PubChem CID21450221
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C17H26N2O4/c1-12(2)19-10-14(20)11-23-15-6-4-13(5-7-15)16(21)8-9-17(22)18-3/h4-7,12,14,19-20H,8-11H2,1-3H3,(H,18,22)
InChIKeyGIYHIXRKARCHKY-UHFFFAOYSA-N
XLogP1.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358144
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358145
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide?
The IUPAC name of 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide (CID 21450221) is 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide is CNC(=O)CCC(=O)c1ccc(OCC(O)CNC(C)C)cc1.
What is the InChIKey of 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide?
The InChIKey is GIYHIXRKARCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12(2)19-10-14(20)11-23-15-6-4-13(5-7-15)16(21)8-9-17(22)18-3/h4-7,12,14,19-20H,8-11H2,1-3H3,(H,18,22).
What are the key properties of 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide?
4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide has a molecular weight of 322.41 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 21450221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).