1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid

C25H23N3O4 — CID 66692610

IUPAC1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(CN)cc1Nn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C25H23N3O4/c1-2-32-23-10-6-4-7-18(23)17-12-11-16(14-26)13-21(17)27-28-15-20(25(30)31)24(29)19-8-3-5-9-22(19)28/h3-13,15,27H,2,14,26H2,1H3,(H,30,31)
InChIKeyACIJVECHBGXEPF-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.10
Rot. Bonds7

About 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid

1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 66692610) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid
PubChem CID66692610
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(CN)cc1Nn1cc(C(=O)O)c(=O)c2ccccc21
InChIInChI=1S/C25H23N3O4/c1-2-32-23-10-6-4-7-18(23)17-12-11-16(14-26)13-21(17)27-28-15-20(25(30)31)24(29)19-8-3-5-9-22(19)28/h3-13,15,27H,2,14,26H2,1H3,(H,30,31)
InChIKeyACIJVECHBGXEPF-UHFFFAOYSA-N
XLogP4.10
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid (CID 66692610) is 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid is CCOc1ccccc1-c1ccc(CN)cc1Nn1cc(C(=O)O)c(=O)c2ccccc21.
What is the InChIKey of 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ACIJVECHBGXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-2-32-23-10-6-4-7-18(23)17-12-11-16(14-26)13-21(17)27-28-15-20(25(30)31)24(29)19-8-3-5-9-22(19)28/h3-13,15,27H,2,14,26H2,1H3,(H,30,31).
What are the key properties of 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid?
1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-(2-ethoxyphenyl)anilino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66692610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).