methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate

C18H24N2O3 — CID 162644278

IUPACmethyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cccc2c1NC(C)(C)C=C2C
InChIInChI=1S/C18H24N2O3/c1-12-11-18(2,3)20-16-13(12)7-5-8-14(16)17(22)19-10-6-9-15(21)23-4/h5,7-8,11,20H,6,9-10H2,1-4H3,(H,19,22)
InChIKeyHPPLRDLUGNOBTP-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate

methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate (PubChem CID 162644278) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate
PubChem CID162644278
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cccc2c1NC(C)(C)C=C2C
InChIInChI=1S/C18H24N2O3/c1-12-11-18(2,3)20-16-13(12)7-5-8-14(16)17(22)19-10-6-9-15(21)23-4/h5,7-8,11,20H,6,9-10H2,1-4H3,(H,19,22)
InChIKeyHPPLRDLUGNOBTP-UHFFFAOYSA-N
XLogP2.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate (CID 162644278) is methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1cccc2c1NC(C)(C)C=C2C.
What is the InChIKey of methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate?
The InChIKey is HPPLRDLUGNOBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-11-18(2,3)20-16-13(12)7-5-8-14(16)17(22)19-10-6-9-15(21)23-4/h5,7-8,11,20H,6,9-10H2,1-4H3,(H,19,22).
What are the key properties of methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate?
methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate has a molecular weight of 316.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2,4-trimethyl-1H-quinoline-8-carbonyl)amino]butanoate is sourced from PubChem (CID 162644278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).