3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid

C21H25ClN2O2 — CID 139608999

IUPAC3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(Nc2ccc(Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H25ClN2O2/c22-18-5-1-16(2-6-18)15-17-3-7-19(8-4-17)23-20-9-12-24(13-10-20)14-11-21(25)26/h1-8,20,23H,9-15H2,(H,25,26)
InChIKeyIGYVMPCOTIHDMA-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid

3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid (PubChem CID 139608999) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid
PubChem CID139608999
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(Nc2ccc(Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C21H25ClN2O2/c22-18-5-1-16(2-6-18)15-17-3-7-19(8-4-17)23-20-9-12-24(13-10-20)14-11-21(25)26/h1-8,20,23H,9-15H2,(H,25,26)
InChIKeyIGYVMPCOTIHDMA-UHFFFAOYSA-N
XLogP4.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid (CID 139608999) is 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(Nc2ccc(Cc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid?
The InChIKey is IGYVMPCOTIHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-18-5-1-16(2-6-18)15-17-3-7-19(8-4-17)23-20-9-12-24(13-10-20)14-11-21(25)26/h1-8,20,23H,9-15H2,(H,25,26).
What are the key properties of 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid?
3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid has a molecular weight of 372.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(4-chlorophenyl)methyl]anilino]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 139608999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).