4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide

C12H14N2O4 — CID 171899660

IUPAC4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
SMILESCOc1ccc(C(O)C(O)CC(N)=O)cc1C#N
InChIInChI=1S/C12H14N2O4/c1-18-10-3-2-7(4-8(10)6-13)12(17)9(15)5-11(14)16/h2-4,9,12,15,17H,5H2,1H3,(H2,14,16)
InChIKeyYYYIIMLLZWTYPT-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.16
Rot. Bonds5

About 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide

4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide (PubChem CID 171899660) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
PubChem CID171899660
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
SMILESCOc1ccc(C(O)C(O)CC(N)=O)cc1C#N
InChIInChI=1S/C12H14N2O4/c1-18-10-3-2-7(4-8(10)6-13)12(17)9(15)5-11(14)16/h2-4,9,12,15,17H,5H2,1H3,(H2,14,16)
InChIKeyYYYIIMLLZWTYPT-UHFFFAOYSA-N
XLogP-0.16
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
3,4-dihydroxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 171899098
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
CID 171895559
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide?
The IUPAC name of 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide (CID 171899660) is 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide?
The canonical SMILES for 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide is COc1ccc(C(O)C(O)CC(N)=O)cc1C#N.
What is the InChIKey of 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide?
The InChIKey is YYYIIMLLZWTYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-10-3-2-7(4-8(10)6-13)12(17)9(15)5-11(14)16/h2-4,9,12,15,17H,5H2,1H3,(H2,14,16).
What are the key properties of 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide?
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide has a molecular weight of 250.25 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide is sourced from PubChem (CID 171899660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).