N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide

C14H18N2O3 — CID 171883104

IUPACN-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(C#N)ccc1C
InChIInChI=1S/C14H18N2O3/c1-9-3-4-11(8-15)7-12(9)14(19)13(18)5-6-16-10(2)17/h3-4,7,13-14,18-19H,5-6H2,1-2H3,(H,16,17)
InChIKeyKUUVFIHHYOLEBG-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.79
Rot. Bonds5

About N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883104) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883104
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(C#N)ccc1C
InChIInChI=1S/C14H18N2O3/c1-9-3-4-11(8-15)7-12(9)14(19)13(18)5-6-16-10(2)17/h3-4,7,13-14,18-19H,5-6H2,1-2H3,(H,16,17)
InChIKeyKUUVFIHHYOLEBG-UHFFFAOYSA-N
XLogP0.79
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
N-[3-(5-cyano-2-fluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830081
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830078
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883543
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171883104) is N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cc(C#N)ccc1C.
What is the InChIKey of N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is KUUVFIHHYOLEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-3-4-11(8-15)7-12(9)14(19)13(18)5-6-16-10(2)17/h3-4,7,13-14,18-19H,5-6H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 262.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).