N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide

C17H16N2O6 — CID 166763096

IUPACN-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2ccccc2C(O)O)ccc1OCC(O)O
InChIInChI=1S/C17H16N2O6/c18-8-10-7-11(5-6-14(10)25-9-15(20)21)19-16(22)12-3-1-2-4-13(12)17(23)24/h1-7,15,17,20-21,23-24H,9H2,(H,19,22)
InChIKeyGQGOSFHTUBSPIU-UHFFFAOYSA-N
MW344.32 g/mol
LogP0.48
Rot. Bonds6

About N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide

N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide (PubChem CID 166763096) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide
PubChem CID166763096
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC NameN-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2ccccc2C(O)O)ccc1OCC(O)O
InChIInChI=1S/C17H16N2O6/c18-8-10-7-11(5-6-14(10)25-9-15(20)21)19-16(22)12-3-1-2-4-13(12)17(23)24/h1-7,15,17,20-21,23-24H,9H2,(H,19,22)
InChIKeyGQGOSFHTUBSPIU-UHFFFAOYSA-N
XLogP0.48
TPSA143.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
CID 85471400
N-(3,4-dicyanophenyl)-2-(methylamino)benzamide
CID 107791441
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
3-chloro-N-(3,4-dicyanophenyl)-2-fluorobenzamide
CID 103774874
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide
CID 107786827
3-bromo-2-chloro-N-(3,4-dicyanophenyl)benzamide
CID 103990852
N-(3-cyano-4-propoxyphenyl)pyridine-4-carboxamide
CID 141478692
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956
N-[3-cyano-4-(1-methoxyethoxy)phenyl]pyridine-2-carboxamide
CID 141478642

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide?
The IUPAC name of N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide (CID 166763096) is N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide.
What is the SMILES notation for N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide?
The canonical SMILES for N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide is N#Cc1cc(NC(=O)c2ccccc2C(O)O)ccc1OCC(O)O.
What is the InChIKey of N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide?
The InChIKey is GQGOSFHTUBSPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c18-8-10-7-11(5-6-14(10)25-9-15(20)21)19-16(22)12-3-1-2-4-13(12)17(23)24/h1-7,15,17,20-21,23-24H,9H2,(H,19,22).
What are the key properties of N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide?
N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide has a molecular weight of 344.32 g/mol, XLogP of 0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2-dihydroxyethoxy)phenyl]-2-(dihydroxymethyl)benzamide is sourced from PubChem (CID 166763096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).