2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol

C37H59N3O2 — CID 102195270

IUPAC2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(CCN3COc4c(cc(C(C)(C)C)cc4C(C)(C)C)C3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H59N3O2/c1-34(2,3)28-19-26(32(41)30(21-28)36(7,8)9)23-39-16-13-38(14-17-39)15-18-40-24-27-20-29(35(4,5)6)22-31(37(10,11)12)33(27)42-25-40/h19-22,41H,13-18,23-25H2,1-12H3
InChIKeyLZGSYELWNQDSHA-UHFFFAOYSA-N
MW577.90 g/mol
LogP7.55
Rot. Bonds5

About 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol

2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol (PubChem CID 102195270) has the molecular formula C37H59N3O2 and a molecular weight of 577.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol
PubChem CID102195270
Molecular FormulaC37H59N3O2
Molecular Weight577.90 g/mol
Exact Mass577.46
IUPAC Name2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(CCN3COc4c(cc(C(C)(C)C)cc4C(C)(C)C)C3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H59N3O2/c1-34(2,3)28-19-26(32(41)30(21-28)36(7,8)9)23-39-16-13-38(14-17-39)15-18-40-24-27-20-29(35(4,5)6)22-31(37(10,11)12)33(27)42-25-40/h19-22,41H,13-18,23-25H2,1-12H3
InChIKeyLZGSYELWNQDSHA-UHFFFAOYSA-N
XLogP7.55
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'tert_butyl_A(2)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine
CID 227114
4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
CID 71568947
4,4'-(1,4-Piperazinediylbis(methylene))bis(2,6-bis(1,1-dimethylethyl)phenol
CID 201461
2-{[3-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]methyl}-4-methoxyphenol
CID 23723945
5-[3-(4-Methoxyphenyl)propyl]-2,4-bis(piperidin-1-ylmethyl)phenol
CID 122185200
3-benzyl-6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazine
CID 940946
4-[2-[(8R)-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
CID 71568946
2H-1,3-Benzoxazine, 3,3'-(1,2-ethanediyl)bis[3,4-dihydro-
CID 10063162
4-(1-Methyl-1-phenylethyl)-2,6-bis(1-piperidinylmethyl)phenol dihydrobromide
CID 74972
6-Azepan-1-ylmethyl-2-[4-(4-methoxy-phenyl)-butyl]-1,2,3,4-tetrahydro-isoquinolin-5-ol
CID 44317565
2-[(4-Aminopiperidin-1-yl)methyl]-6-(2-methoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 162645350
3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2H-1,3-benzoxazine)
CID 10041944

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol (CID 102195270) is 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol is CC(C)(C)c1cc(CN2CCN(CCN3COc4c(cc(C(C)(C)C)cc4C(C)(C)C)C3)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol?
The InChIKey is LZGSYELWNQDSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N3O2/c1-34(2,3)28-19-26(32(41)30(21-28)36(7,8)9)23-39-16-13-38(14-17-39)15-18-40-24-27-20-29(35(4,5)6)22-31(37(10,11)12)33(27)42-25-40/h19-22,41H,13-18,23-25H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol?
2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol has a molecular weight of 577.90 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[4-[2-(6,8-ditert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 102195270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).