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

C23H33Cl2N5O — CID 120730793

IUPAC[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCNCC3c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H31N5O.2ClH/c1-18(2)26-12-14-27(15-13-26)21-7-5-19(6-8-21)23(29)28-11-10-25-17-22(28)20-4-3-9-24-16-20;;/h3-9,16,18,22,25H,10-15,17H2,1-2H3;2*1H
InChIKeyIBIDISDAKNBEPN-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.24
Rot. Bonds4

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

[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120730793) has the molecular formula C23H33Cl2N5O and a molecular weight of 466.46 g/mol. Its IUPAC name is [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120730793
Molecular FormulaC23H33Cl2N5O
Molecular Weight466.46 g/mol
Exact Mass465.21
IUPAC Name[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCNCC3c3cccnc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H31N5O.2ClH/c1-18(2)26-12-14-27(15-13-26)21-7-5-19(6-8-21)23(29)28-11-10-25-17-22(28)20-4-3-9-24-16-20;;/h3-9,16,18,22,25H,10-15,17H2,1-2H3;2*1H
InChIKeyIBIDISDAKNBEPN-UHFFFAOYSA-N
XLogP3.24
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120732288
[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
[4-[methyl(2-methylpropyl)amino]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731304
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731736
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729050
[4-(3-methoxypropoxy)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730857
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729661

Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (CID 120730793) is [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is CC(C)N1CCN(c2ccc(C(=O)N3CCNCC3c3cccnc3)cc2)CC1.Cl.Cl.
What is the InChIKey of [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is IBIDISDAKNBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.2ClH/c1-18(2)26-12-14-27(15-13-26)21-7-5-19(6-8-21)23(29)28-11-10-25-17-22(28)20-4-3-9-24-16-20;;/h3-9,16,18,22,25H,10-15,17H2,1-2H3;2*1H.
What are the key properties of [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 466.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-ylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120730793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).