3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid

C22H29N3O2 — CID 122030247

IUPAC3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O2/c26-22(27)21-9-4-8-20(16-21)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-2-1-3-7-19/h1-4,6-9,16,23H,5,10-15,17-18H2,(H,26,27)
InChIKeyPTHUBZLXQUQLPL-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.68
Rot. Bonds9

About 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid

3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid (PubChem CID 122030247) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
PubChem CID122030247
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O2/c26-22(27)21-9-4-8-20(16-21)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-2-1-3-7-19/h1-4,6-9,16,23H,5,10-15,17-18H2,(H,26,27)
InChIKeyPTHUBZLXQUQLPL-UHFFFAOYSA-N
XLogP2.68
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.68
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

3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
4-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]-2-methoxyphenol
CID 118727082
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine
CID 119110136
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]benzamide
CID 63031426
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 103263491

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid (CID 122030247) is 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCCN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid?
The InChIKey is PTHUBZLXQUQLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-22(27)21-9-4-8-20(16-21)17-23-10-5-11-24-12-14-25(15-13-24)18-19-6-2-1-3-7-19/h1-4,6-9,16,23H,5,10-15,17-18H2,(H,26,27).
What are the key properties of 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid?
3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid has a molecular weight of 367.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-benzylpiperazin-1-yl)propylamino]methyl]benzoic acid is sourced from PubChem (CID 122030247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).