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

C20H29N3O3 — CID 72911779

IUPAC3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC(C)N1CCCC(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)C1
InChIInChI=1S/C20H29N3O3/c1-15(2)23-8-4-6-17(14-23)19(24)22-11-9-21(10-12-22)18-7-3-5-16(13-18)20(25)26/h3,5,7,13,15,17H,4,6,8-12,14H2,1-2H3,(H,25,26)
InChIKeyYFYPSGSNRASKDG-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.15
Rot. Bonds4

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

3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid (PubChem CID 72911779) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
PubChem CID72911779
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC(C)N1CCCC(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)C1
InChIInChI=1S/C20H29N3O3/c1-15(2)23-8-4-6-17(14-23)19(24)22-11-9-21(10-12-22)18-7-3-5-16(13-18)20(25)26/h3,5,7,13,15,17H,4,6,8-12,14H2,1-2H3,(H,25,26)
InChIKeyYFYPSGSNRASKDG-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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid (CID 72911779) is 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid is CC(C)N1CCCC(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)C1.
What is the InChIKey of 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid?
The InChIKey is YFYPSGSNRASKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15(2)23-8-4-6-17(14-23)19(24)22-11-9-21(10-12-22)18-7-3-5-16(13-18)20(25)26/h3,5,7,13,15,17H,4,6,8-12,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-(1-propan-2-ylpiperidine-3-carbonyl)piperazin-1-yl]benzoic acid?
3-[4-(1-propan-2-ylpiperidine-3-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-3-carbonyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 72911779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).