3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide

C28H30N3O2+ — CID 71657192

IUPAC3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide
SMILESC[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21
InChIInChI=1S/C28H29N3O2/c1-28(2,3)23-11-9-19(10-12-23)20-15-21(17-22(16-20)27(33)29-13-14-32)25-18-31(4)26-8-6-5-7-24(26)30-25/h5-12,15-18,32H,13-14H2,1-4H3/p+1
InChIKeyLXOGZXSJHCKDLT-UHFFFAOYSA-O
MW440.57 g/mol
LogP4.41
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide

3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide (PubChem CID 71657192) has the molecular formula C28H30N3O2+ and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide
PubChem CID71657192
Molecular FormulaC28H30N3O2+
Molecular Weight440.57 g/mol
Exact Mass440.23
IUPAC Name3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide
SMILESC[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21
InChIInChI=1S/C28H29N3O2/c1-28(2,3)23-11-9-19(10-12-23)20-15-21(17-22(16-20)27(33)29-13-14-32)25-18-31(4)26-8-6-5-7-24(26)30-25/h5-12,15-18,32H,13-14H2,1-4H3/p+1
InChIKeyLXOGZXSJHCKDLT-UHFFFAOYSA-O
XLogP4.41
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide (CID 71657192) is 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide is C[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide?
The InChIKey is LXOGZXSJHCKDLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N3O2/c1-28(2,3)23-11-9-19(10-12-23)20-15-21(17-22(16-20)27(33)29-13-14-32)25-18-31(4)26-8-6-5-7-24(26)30-25/h5-12,15-18,32H,13-14H2,1-4H3/p+1.
What are the key properties of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide?
3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide has a molecular weight of 440.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide is sourced from PubChem (CID 71657192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).