3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid

C27H37ClN4O2 — CID 14097038

IUPAC3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
SMILESO=C(O)C(CN1CCN(CCCN2CCN(Cc3ccc(Cl)cc3)CC2)CC1)c1ccccc1
InChIInChI=1S/C27H37ClN4O2/c28-25-9-7-23(8-10-25)21-31-17-13-29(14-18-31)11-4-12-30-15-19-32(20-16-30)22-26(27(33)34)24-5-2-1-3-6-24/h1-3,5-10,26H,4,11-22H2,(H,33,34)
InChIKeyPRVBARKLPSCYFQ-UHFFFAOYSA-N
MW485.07 g/mol
LogP3.33
Rot. Bonds10

About 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid

3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid (PubChem CID 14097038) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
PubChem CID14097038
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC Name3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
SMILESO=C(O)C(CN1CCN(CCCN2CCN(Cc3ccc(Cl)cc3)CC2)CC1)c1ccccc1
InChIInChI=1S/C27H37ClN4O2/c28-25-9-7-23(8-10-25)21-31-17-13-29(14-18-31)11-4-12-30-15-19-32(20-16-30)22-26(27(33)34)24-5-2-1-3-6-24/h1-3,5-10,26H,4,11-22H2,(H,33,34)
InChIKeyPRVBARKLPSCYFQ-UHFFFAOYSA-N
XLogP3.33
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
CID 143622513
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
3-(4-cyclopropylpiperazin-1-yl)-2-phenylpropanoic acid
CID 63073351
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-diphenylacetamide
CID 143117973

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid (CID 14097038) is 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid is O=C(O)C(CN1CCN(CCCN2CCN(Cc3ccc(Cl)cc3)CC2)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid?
The InChIKey is PRVBARKLPSCYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O2/c28-25-9-7-23(8-10-25)21-31-17-13-29(14-18-31)11-4-12-30-15-19-32(20-16-30)22-26(27(33)34)24-5-2-1-3-6-24/h1-3,5-10,26H,4,11-22H2,(H,33,34).
What are the key properties of 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid?
3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid has a molecular weight of 485.07 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 14097038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).