2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol

C22H30N2O — CID 90951023

IUPAC2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol
SMILESCc1cc(CCCc2ccc(N3CCN(C)CC3)cc2C)ccc1O
InChIInChI=1S/C22H30N2O/c1-17-16-21(24-13-11-23(3)12-14-24)9-8-20(17)6-4-5-19-7-10-22(25)18(2)15-19/h7-10,15-16,25H,4-6,11-14H2,1-3H3
InChIKeyKGZMCCMFDOEDBU-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.94
Rot. Bonds5

About 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol

2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol (PubChem CID 90951023) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol
PubChem CID90951023
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol
SMILESCc1cc(CCCc2ccc(N3CCN(C)CC3)cc2C)ccc1O
InChIInChI=1S/C22H30N2O/c1-17-16-21(24-13-11-23(3)12-14-24)9-8-20(17)6-4-5-19-7-10-22(25)18(2)15-19/h7-10,15-16,25H,4-6,11-14H2,1-3H3
InChIKeyKGZMCCMFDOEDBU-UHFFFAOYSA-N
XLogP3.94
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(2-methyl-4-pyrrolidin-1-ylphenyl)propyl]piperazine
CID 170863747
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
4-(4-methylpiperazin-1-yl)benzene-1,2-diol
CID 84676102
2-methyl-4-pyrrolidin-1-ylphenol;hydrobromide
CID 154577359
1-[4-(3-fluoropropyl)phenyl]-4-methylpiperazine
CID 135188571
4-(4-tert-butylpiperazin-1-yl)-2-methylphenol
CID 164764153
1-(3-ethyl-4-methylphenyl)-4-methylpiperazine
CID 142939329
4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid
CID 69492073
2-methyl-4-octadecylphenol
CID 3022311
2-methyl-4-(6-methylheptyl)phenol
CID 154140199
2-methoxy-N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63058721

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol?
The IUPAC name of 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol (CID 90951023) is 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol.
What is the SMILES notation for 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol?
The canonical SMILES for 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol is Cc1cc(CCCc2ccc(N3CCN(C)CC3)cc2C)ccc1O.
What is the InChIKey of 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol?
The InChIKey is KGZMCCMFDOEDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-17-16-21(24-13-11-23(3)12-14-24)9-8-20(17)6-4-5-19-7-10-22(25)18(2)15-19/h7-10,15-16,25H,4-6,11-14H2,1-3H3.
What are the key properties of 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol?
2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol has a molecular weight of 338.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propyl]phenol is sourced from PubChem (CID 90951023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).