2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid

C19H21ClN2O2 — CID 25063264

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKeyNBQBQRKLQXVPIS-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.13
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid (PubChem CID 25063264) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid
PubChem CID25063264
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKeyNBQBQRKLQXVPIS-UHFFFAOYSA-N
XLogP3.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid (CID 25063264) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid?
The InChIKey is NBQBQRKLQXVPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24).
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid has a molecular weight of 344.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 25063264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).