(2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride

C14H18ClN5O — CID 52998417

IUPAC(2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride
SMILESCC(C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1.Cl
InChIInChI=1S/C14H17N5O.ClH/c1-9(2)13(15)14(20)19-18-8-10-3-4-11-12(7-10)17-6-5-16-11;/h3-9,13H,15H2,1-2H3,(H,19,20);1H/b18-8+;/t13-;/m1./s1
InChIKeyGGWXCNWQIDVRKY-SNAOYUHOSA-N
MW307.79 g/mol
LogP1.49
Rot. Bonds4

About (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride

(2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride (PubChem CID 52998417) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride
PubChem CID52998417
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name(2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride
SMILESCC(C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1.Cl
InChIInChI=1S/C14H17N5O.ClH/c1-9(2)13(15)14(20)19-18-8-10-3-4-11-12(7-10)17-6-5-16-11;/h3-9,13H,15H2,1-2H3,(H,19,20);1H/b18-8+;/t13-;/m1./s1
InChIKeyGGWXCNWQIDVRKY-SNAOYUHOSA-N
XLogP1.49
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride (CID 52998417) is (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride is CC(C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1.Cl.
What is the InChIKey of (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride?
The InChIKey is GGWXCNWQIDVRKY-SNAOYUHOSA-N. The full InChI is InChI=1S/C14H17N5O.ClH/c1-9(2)13(15)14(20)19-18-8-10-3-4-11-12(7-10)17-6-5-16-11;/h3-9,13H,15H2,1-2H3,(H,19,20);1H/b18-8+;/t13-;/m1./s1.
What are the key properties of (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride?
(2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride has a molecular weight of 307.79 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-N-[(E)-quinoxalin-6-ylmethylideneamino]butanamide;hydrochloride is sourced from PubChem (CID 52998417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).