4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol

C23H40N4O — CID 170862381

IUPAC4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
SMILESCc1cc(CCCN2CCN(C)CC2)c(O)c(CCCN2CCN(C)CC2)c1
InChIInChI=1S/C23H40N4O/c1-20-18-21(6-4-8-26-14-10-24(2)11-15-26)23(28)22(19-20)7-5-9-27-16-12-25(3)13-17-27/h18-19,28H,4-17H2,1-3H3
InChIKeyURKCYAGCOPYCSL-UHFFFAOYSA-N
MW388.60 g/mol
LogP2.06
Rot. Bonds8

About 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol

4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol (PubChem CID 170862381) has the molecular formula C23H40N4O and a molecular weight of 388.60 g/mol. Its IUPAC name is 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
PubChem CID170862381
Molecular FormulaC23H40N4O
Molecular Weight388.60 g/mol
Exact Mass388.32
IUPAC Name4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
SMILESCc1cc(CCCN2CCN(C)CC2)c(O)c(CCCN2CCN(C)CC2)c1
InChIInChI=1S/C23H40N4O/c1-20-18-21(6-4-8-26-14-10-24(2)11-15-26)23(28)22(19-20)7-5-9-27-16-12-25(3)13-17-27/h18-19,28H,4-17H2,1-3H3
InChIKeyURKCYAGCOPYCSL-UHFFFAOYSA-N
XLogP2.06
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4-chloro-6-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862555
1-[3-(3-chloro-2-ethoxy-5-methylphenyl)propyl]-4-methylpiperazine
CID 170863796
1-[3-(2,6-dimethoxy-4-methylphenyl)propyl]-4-methylpiperazine
CID 170862913
4-[3-(4-methylpiperazin-1-yl)propyl]-2,6-di(propan-2-yl)phenol
CID 170862664
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862881
1-[3-(3-chloro-5-methyl-2-propoxyphenyl)propyl]-4-methylpiperazine
CID 170863787
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
4-tert-butyl-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862690
1-[3-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propyl]-4-methylpiperazine
CID 170863792
1-methyl-4-[3-[2-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]phenyl]propyl]piperazine
CID 170863059
1-methyl-4-[3-[2,3,5-trimethyl-6-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]propyl]piperazine
CID 170862633

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol?
The IUPAC name of 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol (CID 170862381) is 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol.
What is the SMILES notation for 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol?
The canonical SMILES for 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol is Cc1cc(CCCN2CCN(C)CC2)c(O)c(CCCN2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol?
The InChIKey is URKCYAGCOPYCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O/c1-20-18-21(6-4-8-26-14-10-24(2)11-15-26)23(28)22(19-20)7-5-9-27-16-12-25(3)13-17-27/h18-19,28H,4-17H2,1-3H3.
What are the key properties of 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol?
4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol has a molecular weight of 388.60 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol is sourced from PubChem (CID 170862381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).