4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid

C22H23N3O4 — CID 54588745

IUPAC4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)NC(=O)c3ccccc3)c2c(N)c1C(=O)O
InChIInChI=1S/C22H23N3O4/c1-13-17(21(27)28)19(23)18-15(24-13)10-7-11-16(18)29-12-22(2,3)25-20(26)14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,26)(H,27,28)
InChIKeyIMDUFWCVJDTVAP-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.41
Rot. Bonds6

About 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid

4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid (PubChem CID 54588745) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
PubChem CID54588745
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)NC(=O)c3ccccc3)c2c(N)c1C(=O)O
InChIInChI=1S/C22H23N3O4/c1-13-17(21(27)28)19(23)18-15(24-13)10-7-11-16(18)29-12-22(2,3)25-20(26)14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,26)(H,27,28)
InChIKeyIMDUFWCVJDTVAP-UHFFFAOYSA-N
XLogP3.41
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid (CID 54588745) is 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(C)(C)NC(=O)c3ccccc3)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid?
The InChIKey is IMDUFWCVJDTVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-17(21(27)28)19(23)18-15(24-13)10-7-11-16(18)29-12-22(2,3)25-20(26)14-8-5-4-6-9-14/h4-11H,12H2,1-3H3,(H2,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid?
4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-benzamido-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 54588745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).