3,5-bis(piperazine-1-carbonyl)benzoic acid

C17H22N4O4 — CID 90342459

IUPAC3,5-bis(piperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N2CCNCC2)cc(C(=O)N2CCNCC2)c1
InChIInChI=1S/C17H22N4O4/c22-15(20-5-1-18-2-6-20)12-9-13(11-14(10-12)17(24)25)16(23)21-7-3-19-4-8-21/h9-11,18-19H,1-8H2,(H,24,25)
InChIKeyVPPDAPUTAMJLRI-UHFFFAOYSA-N
MW346.39 g/mol
LogP-0.52
Rot. Bonds3

About 3,5-bis(piperazine-1-carbonyl)benzoic acid

3,5-bis(piperazine-1-carbonyl)benzoic acid (PubChem CID 90342459) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3,5-bis(piperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(piperazine-1-carbonyl)benzoic acid
PubChem CID90342459
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3,5-bis(piperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N2CCNCC2)cc(C(=O)N2CCNCC2)c1
InChIInChI=1S/C17H22N4O4/c22-15(20-5-1-18-2-6-20)12-9-13(11-14(10-12)17(24)25)16(23)21-7-3-19-4-8-21/h9-11,18-19H,1-8H2,(H,24,25)
InChIKeyVPPDAPUTAMJLRI-UHFFFAOYSA-N
XLogP-0.52
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
6-hydroxy-4-(piperazine-1-carbonyl)-1H-pyridin-2-one
CID 24699091
(3,5-ditert-butyl-4-hydroxyphenyl)-piperazin-1-ylmethanone
CID 14300314
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
(3-amino-5-fluorophenyl)-piperazin-1-ylmethanone
CID 82509521
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(3-tert-butyl-4-hydroxy-5-methylphenyl)-piperazin-1-ylmethanone
CID 22104766
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
(3,5-dimethoxy-4-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403756

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(piperazine-1-carbonyl)benzoic acid?
The IUPAC name of 3,5-bis(piperazine-1-carbonyl)benzoic acid (CID 90342459) is 3,5-bis(piperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3,5-bis(piperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 3,5-bis(piperazine-1-carbonyl)benzoic acid is O=C(O)c1cc(C(=O)N2CCNCC2)cc(C(=O)N2CCNCC2)c1.
What is the InChIKey of 3,5-bis(piperazine-1-carbonyl)benzoic acid?
The InChIKey is VPPDAPUTAMJLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-15(20-5-1-18-2-6-20)12-9-13(11-14(10-12)17(24)25)16(23)21-7-3-19-4-8-21/h9-11,18-19H,1-8H2,(H,24,25).
What are the key properties of 3,5-bis(piperazine-1-carbonyl)benzoic acid?
3,5-bis(piperazine-1-carbonyl)benzoic acid has a molecular weight of 346.39 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(piperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 90342459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).