4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid

C23H24N2O2 — CID 174417436

IUPAC4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid
SMILES[H]/N=C(\CCC)c1cc(C)nc2cc(CCc3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C23H24N2O2/c1-3-4-21(24)20-13-15(2)25-22-14-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)23(26)27/h7-14,24H,3-6H2,1-2H3,(H,26,27)/b24-21+
InChIKeyMSZQVZFNADBWRU-DARPEHSRSA-N
MW360.46 g/mol
LogP5.19
Rot. Bonds7

About 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid

4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid (PubChem CID 174417436) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid
PubChem CID174417436
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid
SMILES[H]/N=C(\CCC)c1cc(C)nc2cc(CCc3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C23H24N2O2/c1-3-4-21(24)20-13-15(2)25-22-14-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)23(26)27/h7-14,24H,3-6H2,1-2H3,(H,26,27)/b24-21+
InChIKeyMSZQVZFNADBWRU-DARPEHSRSA-N
XLogP5.19
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one
CID 174423397
N-(4-butanimidoyl-2-methylquinolin-7-yl)-3-methylbutanamide
CID 174552364
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
4-butanimidoyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]quinolin-7-amine
CID 174537812
3-(2,4-dimethylquinolin-7-yl)propanoic acid
CID 82577927
1-(2,6-dimethyl-3-pyridinyl)butan-1-imine
CID 142310807
3-(4-chloro-2-methylquinolin-7-yl)propanoic acid
CID 82578031
ethane;4-propylbenzoic acid
CID 91047964
4-[7-(hydroxymethyl)-4-methylquinolin-2-yl]benzoic acid
CID 171915292
4-[(6-fluoro-2-methylquinolin-4-yl)methyl]benzoic acid
CID 170984795
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid (CID 174417436) is 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid is [H]/N=C(\CCC)c1cc(C)nc2cc(CCc3ccc(C(=O)O)cc3)ccc12.
What is the InChIKey of 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid?
The InChIKey is MSZQVZFNADBWRU-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-3-4-21(24)20-13-15(2)25-22-14-17(9-12-19(20)22)6-5-16-7-10-18(11-8-16)23(26)27/h7-14,24H,3-6H2,1-2H3,(H,26,27)/b24-21+.
What are the key properties of 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid?
4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid has a molecular weight of 360.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butanimidoyl-2-methylquinolin-7-yl)ethyl]benzoic acid is sourced from PubChem (CID 174417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).