3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid

C20H29N3O3 — CID 72851474

IUPAC3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC(C)N1CCC(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)CC1
InChIInChI=1S/C20H29N3O3/c1-15(2)21-8-6-16(7-9-21)19(24)23-12-10-22(11-13-23)18-5-3-4-17(14-18)20(25)26/h3-5,14-16H,6-13H2,1-2H3,(H,25,26)
InChIKeyXHIVZRBNCGSDOA-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.15
Rot. Bonds4

About 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid

3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid (PubChem CID 72851474) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
PubChem CID72851474
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC(C)N1CCC(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)CC1
InChIInChI=1S/C20H29N3O3/c1-15(2)21-8-6-16(7-9-21)19(24)23-12-10-22(11-13-23)18-5-3-4-17(14-18)20(25)26/h3-5,14-16H,6-13H2,1-2H3,(H,25,26)
InChIKeyXHIVZRBNCGSDOA-UHFFFAOYSA-N
XLogP2.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic 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

methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
CID 91800711
N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
CID 143211671
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
CID 143211663
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
cyclopropyl-[4-[3-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 110478194
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144515

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid (CID 72851474) is 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid is CC(C)N1CCC(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)CC1.
What is the InChIKey of 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid?
The InChIKey is XHIVZRBNCGSDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15(2)21-8-6-16(7-9-21)19(24)23-12-10-22(11-13-23)18-5-3-4-17(14-18)20(25)26/h3-5,14-16H,6-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid?
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 72851474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).