4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid

C16H17BrN2O3 — CID 119346825

IUPAC4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C16H17BrN2O3/c1-10-8-13(12-9-11(17)5-6-14(12)18-10)16(22)19(2)7-3-4-15(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyCGFAONSPBRAASA-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.24
Rot. Bonds5

About 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid

4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid (PubChem CID 119346825) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid
PubChem CID119346825
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C16H17BrN2O3/c1-10-8-13(12-9-11(17)5-6-14(12)18-10)16(22)19(2)7-3-4-15(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyCGFAONSPBRAASA-UHFFFAOYSA-N
XLogP3.24
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
6-fluoro-N-(2-hydroxyethyl)-N,2-dimethylquinoline-4-carboxamide
CID 110489255
4-[methyl-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butanoic acid
CID 119346929
N-ethyl-N,2,6-trimethylquinoline-4-carboxamide
CID 134005674
N,2,6-trimethyl-N-[3-(3-methylphenoxy)propyl]quinoline-4-carboxamide
CID 70723101
6-bromo-N-(2-methoxyethyl)-2-methylquinoline-4-carboxamide
CID 46291474
N,2,6-trimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
CID 134005859
N-[2-(dimethylamino)-2-oxoethyl]-N,2,6-trimethylquinoline-4-carboxamide
CID 155945625
6-bromo-2-methylquinoline-4-carboximidamide
CID 82449066
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
5-bromo-N-butyl-N,2-dimethylbenzamide
CID 65306915
N,2,6-trimethyl-N-[2-(2-methylphenoxy)ethyl]quinoline-4-carboxamide
CID 18120133

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid (CID 119346825) is 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid is Cc1cc(C(=O)N(C)CCCC(=O)O)c2cc(Br)ccc2n1.
What is the InChIKey of 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid?
The InChIKey is CGFAONSPBRAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-10-8-13(12-9-11(17)5-6-14(12)18-10)16(22)19(2)7-3-4-15(20)21/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid?
4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid has a molecular weight of 365.23 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 119346825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).