[4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid

C19H20BN3O4 — CID 175150496

IUPAC[4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid
SMILESNCCCNC(=O)c1cc(-c2ccc(OB(O)O)cc2)nc2ccccc12
InChIInChI=1S/C19H20BN3O4/c21-10-3-11-22-19(24)16-12-18(23-17-5-2-1-4-15(16)17)13-6-8-14(9-7-13)27-20(25)26/h1-2,4-9,12,25-26H,3,10-11,21H2,(H,22,24)
InChIKeyOFEISPYCKLWNQB-UHFFFAOYSA-N
MW365.20 g/mol
LogP1.33
Rot. Bonds7

About [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid

[4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid (PubChem CID 175150496) has the molecular formula C19H20BN3O4 and a molecular weight of 365.20 g/mol. Its IUPAC name is [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid
PubChem CID175150496
Molecular FormulaC19H20BN3O4
Molecular Weight365.20 g/mol
Exact Mass365.15
IUPAC Name[4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid
SMILESNCCCNC(=O)c1cc(-c2ccc(OB(O)O)cc2)nc2ccccc12
InChIInChI=1S/C19H20BN3O4/c21-10-3-11-22-19(24)16-12-18(23-17-5-2-1-4-15(16)17)13-6-8-14(9-7-13)27-20(25)26/h1-2,4-9,12,25-26H,3,10-11,21H2,(H,22,24)
InChIKeyOFEISPYCKLWNQB-UHFFFAOYSA-N
XLogP1.33
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-2-phenylquinoline-4-carboxamide
CID 162460245
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
2-(4-methoxyphenyl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 2078342
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
2-(3,4-dichlorophenyl)-N-[3-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3705403
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
2-(4-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]quinoline-4-carboxamide
CID 55407847
2-(4-methoxyphenyl)-N-[3-[methyl(methylsulfonyl)amino]propyl]quinoline-4-carboxamide
CID 46480420
N-[3-[(2,2-dichloroacetyl)amino]propyl]-2-phenylquinoline-4-carboxamide
CID 8991107
2-(3-bromophenyl)-N-[8-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 4132785
N-(2-acetamidoethyl)-2-phenylquinoline-4-carboxamide
CID 8991025
N-[3-[butyl(methyl)amino]propyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4292431

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid?
The IUPAC name of [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid (CID 175150496) is [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid.
What is the SMILES notation for [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid?
The canonical SMILES for [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid is NCCCNC(=O)c1cc(-c2ccc(OB(O)O)cc2)nc2ccccc12.
What is the InChIKey of [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid?
The InChIKey is OFEISPYCKLWNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BN3O4/c21-10-3-11-22-19(24)16-12-18(23-17-5-2-1-4-15(16)17)13-6-8-14(9-7-13)27-20(25)26/h1-2,4-9,12,25-26H,3,10-11,21H2,(H,22,24).
What are the key properties of [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid?
[4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid has a molecular weight of 365.20 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-aminopropylcarbamoyl)quinolin-2-yl]phenoxy]boronic acid is sourced from PubChem (CID 175150496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).