ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate

C18H24N2O3 — CID 144595385

IUPACethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate
SMILESCC.[H]/N=C(/CC(C)(O)C(=O)OC)c1ccc2ncc(C)cc2c1
InChIInChI=1S/C16H18N2O3.C2H6/c1-10-6-12-7-11(4-5-14(12)18-9-10)13(17)8-16(2,20)15(19)21-3;1-2/h4-7,9,17,20H,8H2,1-3H3;1-2H3/b17-13-;
InChIKeyKROBDCLBBUSETD-VSORCOHTSA-N
MW316.40 g/mol
LogP3.25
Rot. Bonds4

About ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate

ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate (PubChem CID 144595385) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate.

Molecular Properties

Compound Nameethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate
PubChem CID144595385
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate
SMILESCC.[H]/N=C(/CC(C)(O)C(=O)OC)c1ccc2ncc(C)cc2c1
InChIInChI=1S/C16H18N2O3.C2H6/c1-10-6-12-7-11(4-5-14(12)18-9-10)13(17)8-16(2,20)15(19)21-3;1-2/h4-7,9,17,20H,8H2,1-3H3;1-2H3/b17-13-;
InChIKeyKROBDCLBBUSETD-VSORCOHTSA-N
XLogP3.25
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate 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 ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate?
The IUPAC name of ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate (CID 144595385) is ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate.
What is the SMILES notation for ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate?
The canonical SMILES for ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate is CC.[H]/N=C(/CC(C)(O)C(=O)OC)c1ccc2ncc(C)cc2c1.
What is the InChIKey of ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate?
The InChIKey is KROBDCLBBUSETD-VSORCOHTSA-N. The full InChI is InChI=1S/C16H18N2O3.C2H6/c1-10-6-12-7-11(4-5-14(12)18-9-10)13(17)8-16(2,20)15(19)21-3;1-2/h4-7,9,17,20H,8H2,1-3H3;1-2H3/b17-13-;.
What are the key properties of ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate?
ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate has a molecular weight of 316.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate is sourced from PubChem (CID 144595385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).