2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid

C22H28ClN3O2 — CID 56834899

IUPAC2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid
SMILESO=C(O)CNCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c23-20-9-7-19(8-10-20)22(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-24-17-21(27)28/h1-3,5-10,22,24H,4,11-17H2,(H,27,28)/t22-/m1/s1
InChIKeyLYVWVRYCJMCAKN-JOCHJYFZSA-N
MW401.94 g/mol
LogP3.11
Rot. Bonds9

About 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid

2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid (PubChem CID 56834899) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid
PubChem CID56834899
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid
SMILESO=C(O)CNCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c23-20-9-7-19(8-10-20)22(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-24-17-21(27)28/h1-3,5-10,22,24H,4,11-17H2,(H,27,28)/t22-/m1/s1
InChIKeyLYVWVRYCJMCAKN-JOCHJYFZSA-N
XLogP3.11
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cetirizine
CID 2678
Levocetirizine
CID 1549000
Norchlorcyclizine
CID 9340
(S)-Cetirizine
CID 150716
4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol
CID 3419898
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-ium-1-yl]ethoxy]acetate
CID 28145931
2-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 2441640
Norchlorcyclizine, (+)-
CID 6540880
2-[2-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanamine
CID 77434493
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid?
The IUPAC name of 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid (CID 56834899) is 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid.
What is the SMILES notation for 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid?
The canonical SMILES for 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid is O=C(O)CNCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid?
The InChIKey is LYVWVRYCJMCAKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c23-20-9-7-19(8-10-20)22(18-5-2-1-3-6-18)26-15-13-25(14-16-26)12-4-11-24-17-21(27)28/h1-3,5-10,22,24H,4,11-17H2,(H,27,28)/t22-/m1/s1.
What are the key properties of 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid?
2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid has a molecular weight of 401.94 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylamino]acetic acid is sourced from PubChem (CID 56834899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).