6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide

C21H20N2O2 — CID 21186404

IUPAC6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(/C=C/c3ccc(C(O)CO)cc3)ccc2c1
InChIInChI=1S/C21H20N2O2/c22-21(23)19-10-9-17-11-15(5-8-18(17)12-19)2-1-14-3-6-16(7-4-14)20(25)13-24/h1-12,20,24-25H,13H2,(H3,22,23)/b2-1+
InChIKeyHVELETPLHUECES-OWOJBTEDSA-N
MW332.40 g/mol
LogP3.32
Rot. Bonds5

About 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide

6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide (PubChem CID 21186404) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide
PubChem CID21186404
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(/C=C/c3ccc(C(O)CO)cc3)ccc2c1
InChIInChI=1S/C21H20N2O2/c22-21(23)19-10-9-17-11-15(5-8-18(17)12-19)2-1-14-3-6-16(7-4-14)20(25)13-24/h1-12,20,24-25H,13H2,(H3,22,23)/b2-1+
InChIKeyHVELETPLHUECES-OWOJBTEDSA-N
XLogP3.32
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide?
The IUPAC name of 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide (CID 21186404) is 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide?
The canonical SMILES for 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(/C=C/c3ccc(C(O)CO)cc3)ccc2c1.
What is the InChIKey of 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide?
The InChIKey is HVELETPLHUECES-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H20N2O2/c22-21(23)19-10-9-17-11-15(5-8-18(17)12-19)2-1-14-3-6-16(7-4-14)20(25)13-24/h1-12,20,24-25H,13H2,(H3,22,23)/b2-1+.
What are the key properties of 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide?
6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide has a molecular weight of 332.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(1,2-dihydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 21186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).