4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid

C17H19ClN2O3 — CID 166237714

IUPAC4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(NCc3ccc(Cl)o3)CC2)cc1
InChIInChI=1S/C17H19ClN2O3/c18-16-6-5-15(23-16)11-19-13-7-9-20(10-8-13)14-3-1-12(2-4-14)17(21)22/h1-6,13,19H,7-11H2,(H,21,22)
InChIKeyXGBGSFLZSYVEGF-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.39
Rot. Bonds5

About 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid

4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid (PubChem CID 166237714) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid
PubChem CID166237714
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(NCc3ccc(Cl)o3)CC2)cc1
InChIInChI=1S/C17H19ClN2O3/c18-16-6-5-15(23-16)11-19-13-7-9-20(10-8-13)14-3-1-12(2-4-14)17(21)22/h1-6,13,19H,7-11H2,(H,21,22)
InChIKeyXGBGSFLZSYVEGF-UHFFFAOYSA-N
XLogP3.39
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-N-[(5-chlorofuran-2-yl)methyl]piperidin-4-amine
CID 54866594
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 122030606
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid
CID 166253787
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
N-[(5-chlorofuran-2-yl)methyl]-3-methylcyclobutan-1-amine
CID 115671447
(3R)-N-[(5-chlorofuran-2-yl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 93318901
[5-[(cyclopropylamino)methyl]furan-2-yl]methanol
CID 20559403

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid (CID 166237714) is 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(NCc3ccc(Cl)o3)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid?
The InChIKey is XGBGSFLZSYVEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c18-16-6-5-15(23-16)11-19-13-7-9-20(10-8-13)14-3-1-12(2-4-14)17(21)22/h1-6,13,19H,7-11H2,(H,21,22).
What are the key properties of 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid?
4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid has a molecular weight of 334.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 166237714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).