(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride

C17H29ClN4 — CID 56588423

IUPAC(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride
SMILESCc1cc(N2CCNC[C@H]2C)ccc1N1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C17H28N4.ClH/c1-13-10-16(21-9-6-18-11-15(21)3)4-5-17(13)20-8-7-19-14(2)12-20;/h4-5,10,14-15,18-19H,6-9,11-12H2,1-3H3;1H/t14-,15+;/m0./s1
InChIKeyKXBRNFGBJKQVFA-LDXVYITESA-N
MW324.90 g/mol
LogP2.01
Rot. Bonds2

About (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride

(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride (PubChem CID 56588423) has the molecular formula C17H29ClN4 and a molecular weight of 324.90 g/mol. Its IUPAC name is (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride
PubChem CID56588423
Molecular FormulaC17H29ClN4
Molecular Weight324.90 g/mol
Exact Mass324.21
IUPAC Name(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride
SMILESCc1cc(N2CCNC[C@H]2C)ccc1N1CCN[C@@H](C)C1.Cl
InChIInChI=1S/C17H28N4.ClH/c1-13-10-16(21-9-6-18-11-15(21)3)4-5-17(13)20-8-7-19-14(2)12-20;/h4-5,10,14-15,18-19H,6-9,11-12H2,1-3H3;1H/t14-,15+;/m0./s1
InChIKeyKXBRNFGBJKQVFA-LDXVYITESA-N
XLogP2.01
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride?
The IUPAC name of (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride (CID 56588423) is (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride.
What is the SMILES notation for (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride?
The canonical SMILES for (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride is Cc1cc(N2CCNC[C@H]2C)ccc1N1CCN[C@@H](C)C1.Cl.
What is the InChIKey of (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride?
The InChIKey is KXBRNFGBJKQVFA-LDXVYITESA-N. The full InChI is InChI=1S/C17H28N4.ClH/c1-13-10-16(21-9-6-18-11-15(21)3)4-5-17(13)20-8-7-19-14(2)12-20;/h4-5,10,14-15,18-19H,6-9,11-12H2,1-3H3;1H/t14-,15+;/m0./s1.
What are the key properties of (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride?
(2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[3-methyl-4-[(3S)-3-methylpiperazin-1-yl]phenyl]piperazine;hydrochloride is sourced from PubChem (CID 56588423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).