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

C22H30N4O5 — CID 174632028

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol
SMILESCC(O)CNc1cc(N2CCN(C)CC2)ccn1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H22N4O.C9H8O4/c1-11(18)10-15-13-9-12(3-4-14-13)17-7-5-16(2)6-8-17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,14,15);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyUECATSVKHJGSKM-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.02
Rot. Bonds6

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

2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol (PubChem CID 174632028) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol
PubChem CID174632028
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol
SMILESCC(O)CNc1cc(N2CCN(C)CC2)ccn1.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H22N4O.C9H8O4/c1-11(18)10-15-13-9-12(3-4-14-13)17-7-5-16(2)6-8-17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-4,9,11,18H,5-8,10H2,1-2H3,(H,14,15);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyUECATSVKHJGSKM-UHFFFAOYSA-N
XLogP2.02
TPSA126.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol with MolForge

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;1-[(4-piperazin-1-yl-2-pyridinyl)amino]propan-2-ol
CID 174618268
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
N-(2-methylpropyl)-4-piperazin-1-ylpyridin-2-amine;dihydrochloride
CID 67087405
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
5-methyl-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1H-imidazole-4-carboxamide
CID 138030706
2-(2-hydroxypropylamino)pyridine-4-carboxamide
CID 130671464
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
CID 21274449
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
N-ethyl-4-(4-ethylpiperazin-1-yl)pyridin-2-amine
CID 113367464
4-cyclopropyl-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 154869705
4-(3-aminoazetidin-1-yl)-N-(2-methylpropyl)pyridin-2-amine
CID 146934243
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol (CID 174632028) is 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol is CC(O)CNc1cc(N2CCN(C)CC2)ccn1.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol?
The InChIKey is UECATSVKHJGSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O.C9H8O4/c1-11(18)10-15-13-9-12(3-4-14-13)17-7-5-16(2)6-8-17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-4,9,11,18H,5-8,10H2,1-2H3,(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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol?
2-methylbenzene-1,3-dicarboxylic acid;1-[[4-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol has a molecular weight of 430.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 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-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 174632028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).