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

C12H15N3O3 — CID 171882726

IUPACN-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccnc(C#N)c1
InChIInChI=1S/C12H15N3O3/c1-8(16)14-5-3-11(17)12(18)9-2-4-15-10(6-9)7-13/h2,4,6,11-12,17-18H,3,5H2,1H3,(H,14,16)
InChIKeyCPWCRWJMIHFGAM-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.13
Rot. Bonds5

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

N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171882726) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171882726
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccnc(C#N)c1
InChIInChI=1S/C12H15N3O3/c1-8(16)14-5-3-11(17)12(18)9-2-4-15-10(6-9)7-13/h2,4,6,11-12,17-18H,3,5H2,1H3,(H,14,16)
InChIKeyCPWCRWJMIHFGAM-UHFFFAOYSA-N
XLogP-0.13
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882533
methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171883516
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
4-(1-hydroxypropyl)pyridine-2-carbonitrile
CID 170592928
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide (CID 171882726) is N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccnc(C#N)c1.
What is the InChIKey of N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is CPWCRWJMIHFGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8(16)14-5-3-11(17)12(18)9-2-4-15-10(6-9)7-13/h2,4,6,11-12,17-18H,3,5H2,1H3,(H,14,16).
What are the key properties of N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 249.27 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyano-4-pyridinyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).