2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid

C14H17N3O2 — CID 43396853

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(CN2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H17N3O2/c15-9-12-1-3-13(4-2-12)10-16-5-7-17(8-6-16)11-14(18)19/h1-4H,5-8,10-11H2,(H,18,19)
InChIKeyQAULSPFJCJFTAB-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.76
Rot. Bonds4

About 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43396853) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID43396853
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(CN2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H17N3O2/c15-9-12-1-3-13(4-2-12)10-16-5-7-17(8-6-16)11-14(18)19/h1-4H,5-8,10-11H2,(H,18,19)
InChIKeyQAULSPFJCJFTAB-UHFFFAOYSA-N
XLogP0.76
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 156826779
CID 156826779
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 29477129

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid (CID 43396853) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid is N#Cc1ccc(CN2CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is QAULSPFJCJFTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-9-12-1-3-13(4-2-12)10-16-5-7-17(8-6-16)11-14(18)19/h1-4H,5-8,10-11H2,(H,18,19).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43396853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).