2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid

C16H25N3O2 — CID 62889305

IUPAC2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
SMILESCN(C)CCN1CCN(Cc2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H25N3O2/c1-17(2)7-8-18-9-11-19(12-10-18)13-14-5-3-4-6-15(14)16(20)21/h3-6H,7-13H2,1-2H3,(H,20,21)
InChIKeyGMIOGGICFGUWFS-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.06
Rot. Bonds6

About 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid

2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 62889305) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID62889305
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
SMILESCN(C)CCN1CCN(Cc2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H25N3O2/c1-17(2)7-8-18-9-11-19(12-10-18)13-14-5-3-4-6-15(14)16(20)21/h3-6H,7-13H2,1-2H3,(H,20,21)
InChIKeyGMIOGGICFGUWFS-UHFFFAOYSA-N
XLogP1.06
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 55023776
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 62889997
1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanone
CID 60699160
CID 131887032
CID 131887032
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522420
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 62889473
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid (CID 62889305) is 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid is CN(C)CCN1CCN(Cc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is GMIOGGICFGUWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-17(2)7-8-18-9-11-19(12-10-18)13-14-5-3-4-6-15(14)16(20)21/h3-6H,7-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid?
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 62889305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).