4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride

C31H41ClN2O2 — CID 45260819

IUPAC4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride
SMILESCc1cc(OCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIInChI=1S/C31H40N2O2.ClH/c1-24-23-29(25(2)26(3)31(24)34)35-22-12-6-11-17-32-18-20-33(21-19-32)30(27-13-7-4-8-14-27)28-15-9-5-10-16-28;/h4-5,7-10,13-16,23,30,34H,6,11-12,17-22H2,1-3H3;1H
InChIKeyNLACNAJMDIFGKQ-UHFFFAOYSA-N
MW509.13 g/mol
LogP6.70
Rot. Bonds10

About 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride

4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride (PubChem CID 45260819) has the molecular formula C31H41ClN2O2 and a molecular weight of 509.13 g/mol. Its IUPAC name is 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride
PubChem CID45260819
Molecular FormulaC31H41ClN2O2
Molecular Weight509.13 g/mol
Exact Mass508.29
IUPAC Name4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride
SMILESCc1cc(OCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIInChI=1S/C31H40N2O2.ClH/c1-24-23-29(25(2)26(3)31(24)34)35-22-12-6-11-17-32-18-20-33(21-19-32)30(27-13-7-4-8-14-27)28-15-9-5-10-16-28;/h4-5,7-10,13-16,23,30,34H,6,11-12,17-22H2,1-3H3;1H
InChIKeyNLACNAJMDIFGKQ-UHFFFAOYSA-N
XLogP6.70
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.13
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride?
The IUPAC name of 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride (CID 45260819) is 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride.
What is the SMILES notation for 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride?
The canonical SMILES for 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride is Cc1cc(OCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl.
What is the InChIKey of 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride?
The InChIKey is NLACNAJMDIFGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2.ClH/c1-24-23-29(25(2)26(3)31(24)34)35-22-12-6-11-17-32-18-20-33(21-19-32)30(27-13-7-4-8-14-27)28-15-9-5-10-16-28;/h4-5,7-10,13-16,23,30,34H,6,11-12,17-22H2,1-3H3;1H.
What are the key properties of 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride?
4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride has a molecular weight of 509.13 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-benzhydrylpiperazin-1-yl)pentoxy]-2,3,6-trimethylphenol;hydrochloride is sourced from PubChem (CID 45260819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).