piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid

C24H34N6O3 — CID 67670707

IUPACpiperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid
SMILESC1CNCCN1.CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H24N4O3.C4H10N2/c1-14(2)22-17-4-3-9-21-18(17)23-10-12-24(13-11-23)19(25)15-5-7-16(8-6-15)20(26)27;1-2-6-4-3-5-1/h3-9,14,22H,10-13H2,1-2H3,(H,26,27);5-6H,1-4H2
InChIKeyGLUGCSYTGFUARN-UHFFFAOYSA-N
MW454.58 g/mol
LogP1.74
Rot. Bonds5

About piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid

piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 67670707) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Namepiperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid
PubChem CID67670707
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Namepiperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid
SMILESC1CNCCN1.CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H24N4O3.C4H10N2/c1-14(2)22-17-4-3-9-21-18(17)23-10-12-24(13-11-23)19(25)15-5-7-16(8-6-15)20(26)27;1-2-6-4-3-5-1/h3-9,14,22H,10-13H2,1-2H3,(H,26,27);5-6H,1-4H2
InChIKeyGLUGCSYTGFUARN-UHFFFAOYSA-N
XLogP1.74
TPSA109.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid (CID 67670707) is piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid is C1CNCCN1.CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is GLUGCSYTGFUARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C4H10N2/c1-14(2)22-17-4-3-9-21-18(17)23-10-12-24(13-11-23)19(25)15-5-7-16(8-6-15)20(26)27;1-2-6-4-3-5-1/h3-9,14,22H,10-13H2,1-2H3,(H,26,27);5-6H,1-4H2.
What are the key properties of piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid?
piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 454.58 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine;4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 67670707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).