2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine

C26H30N2O4 — CID 2856395

IUPAC2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCOc1ccc(C2CC(C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1
InChIInChI=1S/C26H30N2O4/c1-26(20-13-11-18(30-3)15-25(20)32-5)16-23(27-21-8-6-7-9-22(21)28-26)19-12-10-17(29-2)14-24(19)31-4/h6-15,23,27-28H,16H2,1-5H3
InChIKeyJWVZTZOXYYWLSE-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.61
Rot. Bonds6

About 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine

2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (PubChem CID 2856395) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
PubChem CID2856395
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCOc1ccc(C2CC(C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1
InChIInChI=1S/C26H30N2O4/c1-26(20-13-11-18(30-3)15-25(20)32-5)16-23(27-21-8-6-7-9-22(21)28-26)19-12-10-17(29-2)14-24(19)31-4/h6-15,23,27-28H,16H2,1-5H3
InChIKeyJWVZTZOXYYWLSE-UHFFFAOYSA-N
XLogP5.61
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (CID 2856395) is 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is COc1ccc(C2CC(C)(c3ccc(OC)cc3OC)Nc3ccccc3N2)c(OC)c1.
What is the InChIKey of 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is JWVZTZOXYYWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-26(20-13-11-18(30-3)15-25(20)32-5)16-23(27-21-8-6-7-9-22(21)28-26)19-12-10-17(29-2)14-24(19)31-4/h6-15,23,27-28H,16H2,1-5H3.
What are the key properties of 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 434.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 2856395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).