1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C44H47N5O3 — CID 90076901

IUPAC1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESCCCCCCOc1cc(-c2nc3c(CN(Cc4ccccn4)Cc4ccccn4)cccc3o2)c(C)cc1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C44H47N5O3/c1-6-7-8-13-23-50-40-26-35(30(2)24-36(40)43-47-37-25-32(44(3,4)5)19-20-38(37)51-43)42-48-41-31(15-14-18-39(41)52-42)27-49(28-33-16-9-11-21-45-33)29-34-17-10-12-22-46-34/h9-12,14-22,24-26H,6-8,13,23,27-29H2,1-5H3
InChIKeyXGEHEAKSMZRIIC-UHFFFAOYSA-N
MW693.89 g/mol
LogP10.86
Rot. Bonds14

About 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 90076901) has the molecular formula C44H47N5O3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID90076901
Molecular FormulaC44H47N5O3
Molecular Weight693.89 g/mol
Exact Mass693.37
IUPAC Name1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESCCCCCCOc1cc(-c2nc3c(CN(Cc4ccccn4)Cc4ccccn4)cccc3o2)c(C)cc1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C44H47N5O3/c1-6-7-8-13-23-50-40-26-35(30(2)24-36(40)43-47-37-25-32(44(3,4)5)19-20-38(37)51-43)42-48-41-31(15-14-18-39(41)52-42)27-49(28-33-16-9-11-21-45-33)29-34-17-10-12-22-46-34/h9-12,14-22,24-26H,6-8,13,23,27-29H2,1-5H3
InChIKeyXGEHEAKSMZRIIC-UHFFFAOYSA-N
XLogP10.86
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 90076901) is 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine is CCCCCCOc1cc(-c2nc3c(CN(Cc4ccccn4)Cc4ccccn4)cccc3o2)c(C)cc1-c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is XGEHEAKSMZRIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N5O3/c1-6-7-8-13-23-50-40-26-35(30(2)24-36(40)43-47-37-25-32(44(3,4)5)19-20-38(37)51-43)42-48-41-31(15-14-18-39(41)52-42)27-49(28-33-16-9-11-21-45-33)29-34-17-10-12-22-46-34/h9-12,14-22,24-26H,6-8,13,23,27-29H2,1-5H3.
What are the key properties of 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 693.89 g/mol, XLogP of 10.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-5-hexoxy-2-methylphenyl]-1,3-benzoxazol-4-yl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 90076901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).