methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate

C15H15IN2O3 — CID 103493219

IUPACmethyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C15H15IN2O3/c1-9-7-11(10-5-3-4-6-13(10)18-9)14(19)17-8-12(16)15(20)21-2/h3-7,12H,8H2,1-2H3,(H,17,19)
InChIKeyKZFRYIBDRQCZEB-UHFFFAOYSA-N
MW398.20 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate

methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate (PubChem CID 103493219) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
PubChem CID103493219
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC Namemethyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
SMILESCOC(=O)C(I)CNC(=O)c1cc(C)nc2ccccc12
InChIInChI=1S/C15H15IN2O3/c1-9-7-11(10-5-3-4-6-13(10)18-9)14(19)17-8-12(16)15(20)21-2/h3-7,12H,8H2,1-2H3,(H,17,19)
InChIKeyKZFRYIBDRQCZEB-UHFFFAOYSA-N
XLogP2.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
CID 103879325
N-(cyanomethyl)-2-methylquinoline-4-carboxamide
CID 51890088
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-2-methylquinoline-4-carboxamide
CID 95775157
N-(2-cyanopropyl)-2-methylquinoline-4-carboxamide
CID 55101906
N-[(4-methoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 7959679
methyl N-[[4-[[(2-methylquinoline-4-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 18729746
N-(2-benzamidoethyl)-2-methylquinoline-4-carboxamide
CID 38202874
N-(4-aminobutan-2-yl)-2-methylquinoline-4-carboxamide
CID 62094391
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 51162734
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methylquinoline-4-carboxamide
CID 4786592
(2S)-2-hydroxy-4-[(2-methylquinoline-4-carbonyl)amino]butanoic acid
CID 107834591
N-(5-iodopentyl)-2-methylquinoline-4-carboxamide
CID 107322663

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate (CID 103493219) is methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate is COC(=O)C(I)CNC(=O)c1cc(C)nc2ccccc12.
What is the InChIKey of methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate?
The InChIKey is KZFRYIBDRQCZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3/c1-9-7-11(10-5-3-4-6-13(10)18-9)14(19)17-8-12(16)15(20)21-2/h3-7,12H,8H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate?
methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate has a molecular weight of 398.20 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate is sourced from PubChem (CID 103493219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).