7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid

C19H19N3O3 — CID 18448975

IUPAC7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
SMILESNCCNc1ccc2c(=O)c(C(=O)O)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C19H19N3O3/c20-8-9-21-14-6-7-15-17(10-14)22(11-13-4-2-1-3-5-13)12-16(18(15)23)19(24)25/h1-7,10,12,21H,8-9,11,20H2,(H,24,25)
InChIKeyWQGSEARMSBMGJQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.12
Rot. Bonds6

About 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid

7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 18448975) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
PubChem CID18448975
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid
SMILESNCCNc1ccc2c(=O)c(C(=O)O)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C19H19N3O3/c20-8-9-21-14-6-7-15-17(10-14)22(11-13-4-2-1-3-5-13)12-16(18(15)23)19(24)25/h1-7,10,12,21H,8-9,11,20H2,(H,24,25)
InChIKeyWQGSEARMSBMGJQ-UHFFFAOYSA-N
XLogP2.12
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid (CID 18448975) is 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid is NCCNc1ccc2c(=O)c(C(=O)O)cn(Cc3ccccc3)c2c1.
What is the InChIKey of 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WQGSEARMSBMGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-8-9-21-14-6-7-15-17(10-14)22(11-13-4-2-1-3-5-13)12-16(18(15)23)19(24)25/h1-7,10,12,21H,8-9,11,20H2,(H,24,25).
What are the key properties of 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid?
7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethylamino)-1-benzyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 18448975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).