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

C14H18N2O4 — CID 171883543

IUPACN-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCOc1cccc(C(O)C(O)CCNC(C)=O)c1C#N
InChIInChI=1S/C14H18N2O4/c1-9(17)16-7-6-12(18)14(19)10-4-3-5-13(20-2)11(10)8-15/h3-5,12,14,18-19H,6-7H2,1-2H3,(H,16,17)
InChIKeyHNCOZXXXYXLFMB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.49
Rot. Bonds6

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

N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883543) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883543
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCOc1cccc(C(O)C(O)CCNC(C)=O)c1C#N
InChIInChI=1S/C14H18N2O4/c1-9(17)16-7-6-12(18)14(19)10-4-3-5-13(20-2)11(10)8-15/h3-5,12,14,18-19H,6-7H2,1-2H3,(H,16,17)
InChIKeyHNCOZXXXYXLFMB-UHFFFAOYSA-N
XLogP0.49
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639
N-[4-(2-amino-4-methoxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883166
N-[4-(2-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882497
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide (CID 171883543) is N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide is COc1cccc(C(O)C(O)CCNC(C)=O)c1C#N.
What is the InChIKey of N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is HNCOZXXXYXLFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)16-7-6-12(18)14(19)10-4-3-5-13(20-2)11(10)8-15/h3-5,12,14,18-19H,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 278.31 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).