4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid

C21H24N2O2 — CID 167751175

IUPAC4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H24N2O2/c24-21(25)17-7-5-16(6-8-17)15-22-9-11-23(12-10-22)20-13-18-3-1-2-4-19(18)14-20/h1-8,20H,9-15H2,(H,24,25)
InChIKeyWPZMLBGAGRRCOJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.67
Rot. Bonds4

About 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid

4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 167751175) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid
PubChem CID167751175
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H24N2O2/c24-21(25)17-7-5-16(6-8-17)15-22-9-11-23(12-10-22)20-13-18-3-1-2-4-19(18)14-20/h1-8,20H,9-15H2,(H,24,25)
InChIKeyWPZMLBGAGRRCOJ-UHFFFAOYSA-N
XLogP2.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 77078967
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetic acid
CID 56701450
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid (CID 167751175) is 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1.
What is the InChIKey of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is WPZMLBGAGRRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21(25)17-7-5-16(6-8-17)15-22-9-11-23(12-10-22)20-13-18-3-1-2-4-19(18)14-20/h1-8,20H,9-15H2,(H,24,25).
What are the key properties of 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid?
4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 336.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 167751175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).