2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol

C54H76N4O4 — CID 153206577

IUPAC2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1ccc(C2C(O)C(c3ccc(N4CCN(c5ccc(C6C(O)C(c7ccc(N(CCCC)CCCC)cc7C)C6O)cc5)CC4)cc3)C2O)c(C)c1
InChIInChI=1S/C54H76N4O4/c1-7-11-27-55(28-12-8-2)43-23-25-45(37(5)35-43)49-51(59)47(52(49)60)39-15-19-41(20-16-39)57-31-33-58(34-32-57)42-21-17-40(18-22-42)48-53(61)50(54(48)62)46-26-24-44(36-38(46)6)56(29-13-9-3)30-14-10-4/h15-26,35-36,47-54,59-62H,7-14,27-34H2,1-6H3
InChIKeyLBIYOIQWSSCXSH-UHFFFAOYSA-N
MW845.23 g/mol
LogP9.65
Rot. Bonds20

About 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol

2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol (PubChem CID 153206577) has the molecular formula C54H76N4O4 and a molecular weight of 845.23 g/mol. Its IUPAC name is 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol
PubChem CID153206577
Molecular FormulaC54H76N4O4
Molecular Weight845.23 g/mol
Exact Mass844.59
IUPAC Name2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol
SMILESCCCCN(CCCC)c1ccc(C2C(O)C(c3ccc(N4CCN(c5ccc(C6C(O)C(c7ccc(N(CCCC)CCCC)cc7C)C6O)cc5)CC4)cc3)C2O)c(C)c1
InChIInChI=1S/C54H76N4O4/c1-7-11-27-55(28-12-8-2)43-23-25-45(37(5)35-43)49-51(59)47(52(49)60)39-15-19-41(20-16-39)57-31-33-58(34-32-57)42-21-17-40(18-22-42)48-53(61)50(54(48)62)46-26-24-44(36-38(46)6)56(29-13-9-3)30-14-10-4/h15-26,35-36,47-54,59-62H,7-14,27-34H2,1-6H3
InChIKeyLBIYOIQWSSCXSH-UHFFFAOYSA-N
XLogP9.65
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.23
LogP ≤ 59.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol?
The IUPAC name of 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol (CID 153206577) is 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol?
The canonical SMILES for 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol is CCCCN(CCCC)c1ccc(C2C(O)C(c3ccc(N4CCN(c5ccc(C6C(O)C(c7ccc(N(CCCC)CCCC)cc7C)C6O)cc5)CC4)cc3)C2O)c(C)c1.
What is the InChIKey of 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol?
The InChIKey is LBIYOIQWSSCXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N4O4/c1-7-11-27-55(28-12-8-2)43-23-25-45(37(5)35-43)49-51(59)47(52(49)60)39-15-19-41(20-16-39)57-31-33-58(34-32-57)42-21-17-40(18-22-42)48-53(61)50(54(48)62)46-26-24-44(36-38(46)6)56(29-13-9-3)30-14-10-4/h15-26,35-36,47-54,59-62H,7-14,27-34H2,1-6H3.
What are the key properties of 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol?
2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol has a molecular weight of 845.23 g/mol, XLogP of 9.65, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)-2-methylphenyl]-4-[4-[4-[4-[3-[4-(dibutylamino)-2-methylphenyl]-2,4-dihydroxycyclobutyl]phenyl]piperazin-1-yl]phenyl]cyclobutane-1,3-diol is sourced from PubChem (CID 153206577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).