4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid

C23H33ClN2O3 — CID 17214899

IUPAC4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
SMILESCCCCN(CCCC)CCCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C23H33ClN2O3/c1-3-5-13-26(14-6-4-2)15-7-12-25-17-19-9-11-22(29-19)20-16-18(23(27)28)8-10-21(20)24/h8-11,16,25H,3-7,12-15,17H2,1-2H3,(H,27,28)
InChIKeyXTRABOYUUQGRBA-UHFFFAOYSA-N
MW420.98 g/mol
LogP5.68
Rot. Bonds14

About 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 17214899) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
PubChem CID17214899
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
SMILESCCCCN(CCCC)CCCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C23H33ClN2O3/c1-3-5-13-26(14-6-4-2)15-7-12-25-17-19-9-11-22(29-19)20-16-18(23(27)28)8-10-21(20)24/h8-11,16,25H,3-7,12-15,17H2,1-2H3,(H,27,28)
InChIKeyXTRABOYUUQGRBA-UHFFFAOYSA-N
XLogP5.68
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17216276
4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212943
N',N'-dibutyl-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214757
4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980
4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17212952
N',N'-dibutyl-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214901
N',N'-dibutyl-N-[[5-(2-fluorophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214750
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]pentan-1-ol
CID 17211736
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17056161

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid (CID 17214899) is 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid is CCCCN(CCCC)CCCNCc1ccc(-c2cc(C(=O)O)ccc2Cl)o1.
What is the InChIKey of 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is XTRABOYUUQGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-3-5-13-26(14-6-4-2)15-7-12-25-17-19-9-11-22(29-19)20-16-18(23(27)28)8-10-21(20)24/h8-11,16,25H,3-7,12-15,17H2,1-2H3,(H,27,28).
What are the key properties of 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 420.98 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17214899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).