1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine

C22H26N2O4 — CID 15587233

IUPAC1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
SMILESCCC1=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2C1C
InChIInChI=1S/C22H26N2O4/c1-7-17-13(2)15-11-20(27-5)21(28-6)12-16(15)22(24-23-17)14-8-9-18(25-3)19(10-14)26-4/h8-13H,7H2,1-6H3
InChIKeyPXCRHBKDVLDPNR-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine

1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine (PubChem CID 15587233) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
PubChem CID15587233
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
SMILESCCC1=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2C1C
InChIInChI=1S/C22H26N2O4/c1-7-17-13(2)15-11-20(27-5)21(28-6)12-16(15)22(24-23-17)14-8-9-18(25-3)19(10-14)26-4/h8-13H,7H2,1-6H3
InChIKeyPXCRHBKDVLDPNR-UHFFFAOYSA-N
XLogP4.44
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine (CID 15587233) is 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine is CCC1=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc2C1C.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine?
The InChIKey is PXCRHBKDVLDPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-7-17-13(2)15-11-20(27-5)21(28-6)12-16(15)22(24-23-17)14-8-9-18(25-3)19(10-14)26-4/h8-13H,7H2,1-6H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine?
1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine has a molecular weight of 382.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine is sourced from PubChem (CID 15587233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).