2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid

C23H26N4O4 — CID 18462593

IUPAC2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid
SMILESNC(N)=NCCCCOc1ccc2cc(CC(=O)O)c(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C23H26N4O4/c24-23(25)26-10-4-5-11-31-19-9-8-17-12-18(13-21(28)29)22(30)27(20(17)14-19)15-16-6-2-1-3-7-16/h1-3,6-9,12,14H,4-5,10-11,13,15H2,(H,28,29)(H4,24,25,26)
InChIKeyLWUNMNFWGFMABY-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.11
Rot. Bonds10

About 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid

2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid (PubChem CID 18462593) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid
PubChem CID18462593
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid
SMILESNC(N)=NCCCCOc1ccc2cc(CC(=O)O)c(=O)n(Cc3ccccc3)c2c1
InChIInChI=1S/C23H26N4O4/c24-23(25)26-10-4-5-11-31-19-9-8-17-12-18(13-21(28)29)22(30)27(20(17)14-19)15-16-6-2-1-3-7-16/h1-3,6-9,12,14H,4-5,10-11,13,15H2,(H,28,29)(H4,24,25,26)
InChIKeyLWUNMNFWGFMABY-UHFFFAOYSA-N
XLogP2.11
TPSA132.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid (CID 18462593) is 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid is NC(N)=NCCCCOc1ccc2cc(CC(=O)O)c(=O)n(Cc3ccccc3)c2c1.
What is the InChIKey of 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid?
The InChIKey is LWUNMNFWGFMABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c24-23(25)26-10-4-5-11-31-19-9-8-17-12-18(13-21(28)29)22(30)27(20(17)14-19)15-16-6-2-1-3-7-16/h1-3,6-9,12,14H,4-5,10-11,13,15H2,(H,28,29)(H4,24,25,26).
What are the key properties of 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid?
2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-7-[4-(diaminomethylideneamino)butoxy]-2-oxoquinolin-3-yl]acetic acid is sourced from PubChem (CID 18462593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).