1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane

C16H26N2O2 — CID 64943477

IUPAC1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane
SMILESCCOc1ccc(OCC)c(N2CCCNC(C)C2)c1
InChIInChI=1S/C16H26N2O2/c1-4-19-14-7-8-16(20-5-2)15(11-14)18-10-6-9-17-13(3)12-18/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3
InChIKeyBGUABCCBVRQSMY-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.67
Rot. Bonds5

About 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane

1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane (PubChem CID 64943477) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane
PubChem CID64943477
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane
SMILESCCOc1ccc(OCC)c(N2CCCNC(C)C2)c1
InChIInChI=1S/C16H26N2O2/c1-4-19-14-7-8-16(20-5-2)15(11-14)18-10-6-9-17-13(3)12-18/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3
InChIKeyBGUABCCBVRQSMY-UHFFFAOYSA-N
XLogP2.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane (CID 64943477) is 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane is CCOc1ccc(OCC)c(N2CCCNC(C)C2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane?
The InChIKey is BGUABCCBVRQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-19-14-7-8-16(20-5-2)15(11-14)18-10-6-9-17-13(3)12-18/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane?
1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane has a molecular weight of 278.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 64943477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).