2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride

C21H34Cl2N4O3 — CID 174366852

IUPAC2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride
SMILESCC(CCC1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1)C(=O)O.Cl.Cl
InChIInChI=1S/C21H32N4O3.2ClH/c1-17(21(27)28)2-3-18-6-10-25(11-7-18)20(26)16-23-12-14-24(15-13-23)19-4-8-22-9-5-19;;/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,27,28);2*1H
InChIKeyGDLYKIPJKSHZIJ-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.79
Rot. Bonds7

About 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride

2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride (PubChem CID 174366852) has the molecular formula C21H34Cl2N4O3 and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride
PubChem CID174366852
Molecular FormulaC21H34Cl2N4O3
Molecular Weight461.43 g/mol
Exact Mass460.20
IUPAC Name2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride
SMILESCC(CCC1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1)C(=O)O.Cl.Cl
InChIInChI=1S/C21H32N4O3.2ClH/c1-17(21(27)28)2-3-18-6-10-25(11-7-18)20(26)16-23-12-14-24(15-13-23)19-4-8-22-9-5-19;;/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,27,28);2*1H
InChIKeyGDLYKIPJKSHZIJ-UHFFFAOYSA-N
XLogP2.79
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride with MolForge

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Related Compounds

2-methyl-4-(1-pyridin-4-ylpiperidin-4-yl)butanamide
CID 140553160
2-[1-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 21462820
ethyl 2-(butylsulfonylamino)-3-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]propanoate
CID 18918596
1-(4-benzylpiperidin-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8004165
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
CID 139347387
2-morpholin-4-yl-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102794
1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 653752
2-(4-hydroxyphenyl)-1-[1-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidin-3-yl]ethanone
CID 90843092
1-[2-(1-methylpiperidin-4-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 143388333
(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129094175
benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
CID 140783806

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride?
The IUPAC name of 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride (CID 174366852) is 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride.
What is the SMILES notation for 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride?
The canonical SMILES for 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride is CC(CCC1CCN(C(=O)CN2CCN(c3ccncc3)CC2)CC1)C(=O)O.Cl.Cl.
What is the InChIKey of 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride?
The InChIKey is GDLYKIPJKSHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.2ClH/c1-17(21(27)28)2-3-18-6-10-25(11-7-18)20(26)16-23-12-14-24(15-13-23)19-4-8-22-9-5-19;;/h4-5,8-9,17-18H,2-3,6-7,10-16H2,1H3,(H,27,28);2*1H.
What are the key properties of 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride?
2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride has a molecular weight of 461.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]butanoic acid;dihydrochloride is sourced from PubChem (CID 174366852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).