3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine

C47H56N8O4 — CID 161031685

IUPAC3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
SMILESCc1noc(C)c1-c1ccc(NCCC2CCOCC2)c(N)c1.Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cnc3ccccc3n1)n2CCC1CCOCC1
InChIInChI=1S/C29H31N5O2.C18H25N3O2/c1-19-29(20(2)36-33-19)22-7-9-27-26(17-22)32-28(34(27)14-11-21-12-15-35-16-13-21)10-8-23-18-30-24-5-3-4-6-25(24)31-23;1-12-18(13(2)23-21-12)15-3-4-17(16(19)11-15)20-8-5-14-6-9-22-10-7-14/h3-7,9,17-18,21H,8,10-16H2,1-2H3;3-4,11,14,20H,5-10,19H2,1-2H3
InChIKeyTZRXSJGPLLLVHF-UHFFFAOYSA-N
MW797.02 g/mol
LogP9.62
Rot. Bonds12

About 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine

3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 161031685) has the molecular formula C47H56N8O4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
PubChem CID161031685
Molecular FormulaC47H56N8O4
Molecular Weight797.02 g/mol
Exact Mass796.44
IUPAC Name3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine
SMILESCc1noc(C)c1-c1ccc(NCCC2CCOCC2)c(N)c1.Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cnc3ccccc3n1)n2CCC1CCOCC1
InChIInChI=1S/C29H31N5O2.C18H25N3O2/c1-19-29(20(2)36-33-19)22-7-9-27-26(17-22)32-28(34(27)14-11-21-12-15-35-16-13-21)10-8-23-18-30-24-5-3-4-6-25(24)31-23;1-12-18(13(2)23-21-12)15-3-4-17(16(19)11-15)20-8-5-14-6-9-22-10-7-14/h3-7,9,17-18,21H,8,10-16H2,1-2H3;3-4,11,14,20H,5-10,19H2,1-2H3
InChIKeyTZRXSJGPLLLVHF-UHFFFAOYSA-N
XLogP9.62
TPSA152.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine (CID 161031685) is 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine is Cc1noc(C)c1-c1ccc(NCCC2CCOCC2)c(N)c1.Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cnc3ccccc3n1)n2CCC1CCOCC1.
What is the InChIKey of 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is TZRXSJGPLLLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C18H25N3O2/c1-19-29(20(2)36-33-19)22-7-9-27-26(17-22)32-28(34(27)14-11-21-12-15-35-16-13-21)10-8-23-18-30-24-5-3-4-6-25(24)31-23;1-12-18(13(2)23-21-12)15-3-4-17(16(19)11-15)20-8-5-14-6-9-22-10-7-14/h3-7,9,17-18,21H,8,10-16H2,1-2H3;3-4,11,14,20H,5-10,19H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine?
3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 797.02 g/mol, XLogP of 9.62, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-[2-(oxan-4-yl)ethyl]-2-(2-quinoxalin-2-ylethyl)benzimidazol-5-yl]-1,2-oxazole;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-[2-(oxan-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 161031685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).