4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid

C19H29FN2O2 — CID 156711612

IUPAC4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid
SMILESCCCN(CCC)CC1CCN(c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C19H29FN2O2/c1-3-9-21(10-4-2)14-15-7-11-22(12-8-15)18-6-5-16(19(23)24)13-17(18)20/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyHTRYEHJBQRBXMO-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.86
Rot. Bonds8

About 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid

4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid (PubChem CID 156711612) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid
PubChem CID156711612
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid
SMILESCCCN(CCC)CC1CCN(c2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C19H29FN2O2/c1-3-9-21(10-4-2)14-15-7-11-22(12-8-15)18-6-5-16(19(23)24)13-17(18)20/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyHTRYEHJBQRBXMO-UHFFFAOYSA-N
XLogP3.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-[4-(ethylaminomethyl)piperidin-1-yl]-3-fluorobenzamide
CID 80551926
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
4-(4-benzylpiperidin-1-yl)-3-fluorobenzamide
CID 91071189
1-[4-(4-tert-butylpiperidin-1-yl)-3-fluorophenyl]ethanone
CID 62091090
4-(4-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 61421396
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid (CID 156711612) is 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid is CCCN(CCC)CC1CCN(c2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid?
The InChIKey is HTRYEHJBQRBXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-3-9-21(10-4-2)14-15-7-11-22(12-8-15)18-6-5-16(19(23)24)13-17(18)20/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid?
4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 336.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 156711612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).