[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride

C22H31Cl2N5O — CID 120732288

IUPAC[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCCN1CCN(c2ccc(C(=O)N3CCNCC3c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H29N5O.2ClH/c1-2-25-12-14-26(15-13-25)20-7-5-18(6-8-20)22(28)27-11-10-24-17-21(27)19-4-3-9-23-16-19;;/h3-9,16,21,24H,2,10-15,17H2,1H3;2*1H
InChIKeyCXHNEVZBCRCHDI-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.85
Rot. Bonds4

About [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride

[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120732288) has the molecular formula C22H31Cl2N5O and a molecular weight of 452.43 g/mol. Its IUPAC name is [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120732288
Molecular FormulaC22H31Cl2N5O
Molecular Weight452.43 g/mol
Exact Mass451.19
IUPAC Name[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCCN1CCN(c2ccc(C(=O)N3CCNCC3c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C22H29N5O.2ClH/c1-2-25-12-14-26(15-13-25)20-7-5-18(6-8-20)22(28)27-11-10-24-17-21(27)19-4-3-9-23-16-19;;/h3-9,16,21,24H,2,10-15,17H2,1H3;2*1H
InChIKeyCXHNEVZBCRCHDI-UHFFFAOYSA-N
XLogP2.85
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride with MolForge

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Related Compounds

[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730793
[4-(4-ethylpiperazin-1-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737828
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732506
[4-(4-methylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732507
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
N-ethyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 120732145
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731736
[4-(3-methoxypropoxy)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730857
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729058
(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 120731821

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (CID 120732288) is [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is CCN1CCN(c2ccc(C(=O)N3CCNCC3c3cccnc3)cc2)CC1.Cl.Cl.
What is the InChIKey of [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is CXHNEVZBCRCHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.2ClH/c1-2-25-12-14-26(15-13-25)20-7-5-18(6-8-20)22(28)27-11-10-24-17-21(27)19-4-3-9-23-16-19;;/h3-9,16,21,24H,2,10-15,17H2,1H3;2*1H.
What are the key properties of [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 452.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120732288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).