7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)

C126H137N17O10 — CID 158385446

About 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)

7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole) (PubChem CID 158385446) has the molecular formula C126H137N17O10 and a molecular weight of 2049.59 g/mol. Its IUPAC name is 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole).

Molecular Properties

• Compound Name: 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)
• PubChem CID: 158385446
• Molecular Formula: C126H137N17O10
• Molecular Weight: 2049.59 g/mol
• Exact Mass: 2048.07
• IUPAC Name: 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)
• SMILES: CCC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21.COc1cc(-c2noc3c2CCCC3Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(C)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C27H30N4O2.2C26H27N3O2.C20H23N3O2/c2*1-18-8-10-20(11-9-18)16-30(3)24-7-5-6-22-26(29-33-27(22)24)21-12-13-23(25(14-21)32-4)31-15-19(2)28-17-31;2*1-17-7-9-19(10-8-17)13-21-5-4-6-22-25(28-31-26(21)22)20-11-12-23(24(14-20)30-3)29-15-18(2)27-16-29;1-4-14-6-5-7-16-19(22-25-20(14)16)15-8-9-17(18(10-15)24-3)23-11-13(2)21-12-23/h2*8-15,17,24H,5-7,16H2,1-4H3;2*7-12,14-16,21H,4-6,13H2,1-3H3;8-12,14H,4-7H2,1-3H3
• InChIKey: GWHSVODMHDHADO-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 271.88 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.59
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)?

The IUPAC name of 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole) (CID 158385446) is 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole).

What is the SMILES notation for 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)?

The canonical SMILES for 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole) is CCC1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21.COc1cc(-c2noc3c2CCCC3Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.COc1cc(-c2noc3c2CCCC3N(C)Cc2ccc(C)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)?

The InChIKey is GWHSVODMHDHADO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N4O2.2C26H27N3O2.C20H23N3O2/c2*1-18-8-10-20(11-9-18)16-30(3)24-7-5-6-22-26(29-33-27(22)24)21-12-13-23(25(14-21)32-4)31-15-19(2)28-17-31;2*1-17-7-9-19(10-8-17)13-21-5-4-6-22-25(28-31-26(21)22)20-11-12-23(24(14-20)30-3)29-15-18(2)27-16-29;1-4-14-6-5-7-16-19(22-25-20(14)16)15-8-9-17(18(10-15)24-3)23-11-13(2)21-12-23/h2*8-15,17,24H,5-7,16H2,1-4H3;2*7-12,14-16,21H,4-6,13H2,1-3H3;8-12,14H,4-7H2,1-3H3.

What are the key properties of 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole)?

7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole) has a molecular weight of 2049.59 g/mol, XLogP of 27.63, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole;bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methyl-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-amine);bis(3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole) is sourced from PubChem (CID 158385446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).