N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide

C13H16N2O3 — CID 171882773

IUPACN-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O3/c1-9(16)15-6-5-12(17)13(18)11-4-2-3-10(7-11)8-14/h2-4,7,12-13,17-18H,5-6H2,1H3,(H,15,16)
InChIKeySXVWHUITLCFSEV-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.48
Rot. Bonds5

About N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882773) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882773
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O3/c1-9(16)15-6-5-12(17)13(18)11-4-2-3-10(7-11)8-14/h2-4,7,12-13,17-18H,5-6H2,1H3,(H,15,16)
InChIKeySXVWHUITLCFSEV-UHFFFAOYSA-N
XLogP0.48
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882726
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide (CID 171882773) is N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc(C#N)c1.
What is the InChIKey of N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is SXVWHUITLCFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)15-6-5-12(17)13(18)11-4-2-3-10(7-11)8-14/h2-4,7,12-13,17-18H,5-6H2,1H3,(H,15,16).
What are the key properties of N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 248.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).