3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid

C19H19N3O2 — CID 67507474

IUPAC3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESN#Cc1cccc(N2CCN(Cc3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C19H19N3O2/c20-13-15-3-2-6-18(12-15)22-9-7-21(8-10-22)14-16-4-1-5-17(11-16)19(23)24/h1-6,11-12H,7-10,14H2,(H,23,24)
InChIKeyXFWZTSUZDYEVQG-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.58
Rot. Bonds4

About 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 67507474) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID67507474
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESN#Cc1cccc(N2CCN(Cc3cccc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C19H19N3O2/c20-13-15-3-2-6-18(12-15)22-9-7-21(8-10-22)14-16-4-1-5-17(11-16)19(23)24/h1-6,11-12H,7-10,14H2,(H,23,24)
InChIKeyXFWZTSUZDYEVQG-UHFFFAOYSA-N
XLogP2.58
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid (CID 67507474) is 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid is N#Cc1cccc(N2CCN(Cc3cccc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is XFWZTSUZDYEVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c20-13-15-3-2-6-18(12-15)22-9-7-21(8-10-22)14-16-4-1-5-17(11-16)19(23)24/h1-6,11-12H,7-10,14H2,(H,23,24).
What are the key properties of 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67507474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).