[(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine

C21H36N4 — CID 99931626

IUPAC[(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine
SMILESCc1cc(CN2CCN(C)CC2)c(C)c(CN2CCCC[C@@H]2CN)c1
InChIInChI=1S/C21H36N4/c1-17-12-19(15-24-10-8-23(3)9-11-24)18(2)20(13-17)16-25-7-5-4-6-21(25)14-22/h12-13,21H,4-11,14-16,22H2,1-3H3/t21-/m1/s1
InChIKeyIMKOFFAFDUDTPH-OAQYLSRUSA-N
MW344.55 g/mol
LogP2.36
Rot. Bonds5

About [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine

[(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine (PubChem CID 99931626) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine
PubChem CID99931626
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name[(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine
SMILESCc1cc(CN2CCN(C)CC2)c(C)c(CN2CCCC[C@@H]2CN)c1
InChIInChI=1S/C21H36N4/c1-17-12-19(15-24-10-8-23(3)9-11-24)18(2)20(13-17)16-25-7-5-4-6-21(25)14-22/h12-13,21H,4-11,14-16,22H2,1-3H3/t21-/m1/s1
InChIKeyIMKOFFAFDUDTPH-OAQYLSRUSA-N
XLogP2.36
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine?
The IUPAC name of [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine (CID 99931626) is [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine.
What is the SMILES notation for [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine?
The canonical SMILES for [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine is Cc1cc(CN2CCN(C)CC2)c(C)c(CN2CCCC[C@@H]2CN)c1.
What is the InChIKey of [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine?
The InChIKey is IMKOFFAFDUDTPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H36N4/c1-17-12-19(15-24-10-8-23(3)9-11-24)18(2)20(13-17)16-25-7-5-4-6-21(25)14-22/h12-13,21H,4-11,14-16,22H2,1-3H3/t21-/m1/s1.
What are the key properties of [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine?
[(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine has a molecular weight of 344.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-2-yl]methanamine is sourced from PubChem (CID 99931626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).