4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline

C22H25N3O2 — CID 15379974

IUPAC4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1cc2c(cc1OC)C(/C=C/c1ccc(N(C)C)cc1)=NN=C(C)C2
InChIInChI=1S/C22H25N3O2/c1-15-12-17-13-21(26-4)22(27-5)14-19(17)20(24-23-15)11-8-16-6-9-18(10-7-16)25(2)3/h6-11,13-14H,12H2,1-5H3/b11-8+
InChIKeySPDPZYAZYUGKSI-DHZHZOJOSA-N
MW363.46 g/mol
LogP4.20
Rot. Bonds5

About 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 15379974) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline
PubChem CID15379974
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline
SMILESCOc1cc2c(cc1OC)C(/C=C/c1ccc(N(C)C)cc1)=NN=C(C)C2
InChIInChI=1S/C22H25N3O2/c1-15-12-17-13-21(26-4)22(27-5)14-19(17)20(24-23-15)11-8-16-6-9-18(10-7-16)25(2)3/h6-11,13-14H,12H2,1-5H3/b11-8+
InChIKeySPDPZYAZYUGKSI-DHZHZOJOSA-N
XLogP4.20
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline (CID 15379974) is 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline is COc1cc2c(cc1OC)C(/C=C/c1ccc(N(C)C)cc1)=NN=C(C)C2.
What is the InChIKey of 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is SPDPZYAZYUGKSI-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-12-17-13-21(26-4)22(27-5)14-19(17)20(24-23-15)11-8-16-6-9-18(10-7-16)25(2)3/h6-11,13-14H,12H2,1-5H3/b11-8+.
What are the key properties of 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 363.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 15379974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).