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

C22H31Cl2N5O — CID 120730303

IUPAC[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCN1CCN(Cc2cccc(C(=O)N3CCNCC3c3cccnc3)c2)CC1.Cl.Cl
InChIInChI=1S/C22H29N5O.2ClH/c1-25-10-12-26(13-11-25)17-18-4-2-5-19(14-18)22(28)27-9-8-24-16-21(27)20-6-3-7-23-15-20;;/h2-7,14-15,21,24H,8-13,16-17H2,1H3;2*1H
InChIKeySJMSAJQFINXFAK-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.46
Rot. Bonds4

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

[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120730303) has the molecular formula C22H31Cl2N5O and a molecular weight of 452.43 g/mol. Its IUPAC name is [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120730303
Molecular FormulaC22H31Cl2N5O
Molecular Weight452.43 g/mol
Exact Mass451.19
IUPAC Name[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCN1CCN(Cc2cccc(C(=O)N3CCNCC3c3cccnc3)c2)CC1.Cl.Cl
InChIInChI=1S/C22H29N5O.2ClH/c1-25-10-12-26(13-11-25)17-18-4-2-5-19(14-18)22(28)27-9-8-24-16-21(27)20-6-3-7-23-15-20;;/h2-7,14-15,21,24H,8-13,16-17H2,1H3;2*1H
InChIKeySJMSAJQFINXFAK-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120729515
(3-propoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731539
(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 120731821
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 120731720
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]propane-1-sulfonamide;hydrochloride
CID 120731577
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120732299
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]propanamide
CID 120731082
[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120732288
(1-benzylpiperidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731808
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (CID 120730303) is [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is CN1CCN(Cc2cccc(C(=O)N3CCNCC3c3cccnc3)c2)CC1.Cl.Cl.
What is the InChIKey of [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is SJMSAJQFINXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.2ClH/c1-25-10-12-26(13-11-25)17-18-4-2-5-19(14-18)22(28)27-9-8-24-16-21(27)20-6-3-7-23-15-20;;/h2-7,14-15,21,24H,8-13,16-17H2,1H3;2*1H.
What are the key properties of [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 452.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylpiperazin-1-yl)methyl]phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120730303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).