(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide

C18H17N5O3 — CID 89187960

IUPAC(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CO)c(CO)c1)Nc1ccccc1-c1nn[nH]n1
InChIInChI=1S/C18H17N5O3/c24-10-13-7-5-12(9-14(13)11-25)6-8-17(26)19-16-4-2-1-3-15(16)18-20-22-23-21-18/h1-9,24-25H,10-11H2,(H,19,26)(H,20,21,22,23)/b8-6+
InChIKeyLWOHAJHJDIGYGC-SOFGYWHQSA-N
MW351.37 g/mol
LogP1.50
Rot. Bonds6

About (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide

(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 89187960) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide
PubChem CID89187960
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CO)c(CO)c1)Nc1ccccc1-c1nn[nH]n1
InChIInChI=1S/C18H17N5O3/c24-10-13-7-5-12(9-14(13)11-25)6-8-17(26)19-16-4-2-1-3-15(16)18-20-22-23-21-18/h1-9,24-25H,10-11H2,(H,19,26)(H,20,21,22,23)/b8-6+
InChIKeyLWOHAJHJDIGYGC-SOFGYWHQSA-N
XLogP1.50
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide (CID 89187960) is (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CO)c(CO)c1)Nc1ccccc1-c1nn[nH]n1.
What is the InChIKey of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is LWOHAJHJDIGYGC-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-10-13-7-5-12(9-14(13)11-25)6-8-17(26)19-16-4-2-1-3-15(16)18-20-22-23-21-18/h1-9,24-25H,10-11H2,(H,19,26)(H,20,21,22,23)/b8-6+.
What are the key properties of (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 351.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(hydroxymethyl)phenyl]-N-[2-(2H-tetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 89187960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).