N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide

C13H15ClN2O3 — CID 171883085

IUPACN-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2O3/c1-8(17)16-5-4-12(18)13(19)11-3-2-10(14)6-9(11)7-15/h2-3,6,12-13,18-19H,4-5H2,1H3,(H,16,17)
InChIKeyVQAWOZHFDYPNQJ-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.13
Rot. Bonds5

About N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883085) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883085
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC NameN-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H15ClN2O3/c1-8(17)16-5-4-12(18)13(19)11-3-2-10(14)6-9(11)7-15/h2-3,6,12-13,18-19H,4-5H2,1H3,(H,16,17)
InChIKeyVQAWOZHFDYPNQJ-UHFFFAOYSA-N
XLogP1.13
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
CID 171883931
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide (CID 171883085) is N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(Cl)cc1C#N.
What is the InChIKey of N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is VQAWOZHFDYPNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8(17)16-5-4-12(18)13(19)11-3-2-10(14)6-9(11)7-15/h2-3,6,12-13,18-19H,4-5H2,1H3,(H,16,17).
What are the key properties of N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 282.73 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).