2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol

C21H28N4O5 — CID 174618268

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol
SMILESCC(O)CNc1cc(N2CCNCC2)ccn1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H20N4O.C9H8O4/c1-10(17)9-15-12-8-11(2-3-14-12)16-6-4-13-5-7-16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-3,8,10,13,17H,4-7,9H2,1H3,(H,14,15);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyHGUFZHQCINPPOW-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.68
Rot. Bonds6

About 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol

2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol (PubChem CID 174618268) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol
PubChem CID174618268
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol
SMILESCC(O)CNc1cc(N2CCNCC2)ccn1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H20N4O.C9H8O4/c1-10(17)9-15-12-8-11(2-3-14-12)16-6-4-13-5-7-16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-3,8,10,13,17H,4-7,9H2,1H3,(H,14,15);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyHGUFZHQCINPPOW-UHFFFAOYSA-N
XLogP1.68
TPSA135.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol (CID 174618268) is 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol is CC(O)CNc1cc(N2CCNCC2)ccn1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol?
The InChIKey is HGUFZHQCINPPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O.C9H8O4/c1-10(17)9-15-12-8-11(2-3-14-12)16-6-4-13-5-7-16;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-3,8,10,13,17H,4-7,9H2,1H3,(H,14,15);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol?
2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol has a molecular weight of 416.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol is sourced from PubChem (CID 174618268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).