1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane

C16H26N2O — CID 82302974

IUPAC1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCOc1cc(C)c(C)cc1C(C)N1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-12-10-15(16(19-4)11-13(12)2)14(3)18-8-5-6-17-7-9-18/h10-11,14,17H,5-9H2,1-4H3
InChIKeyHTBOKSRRDWFWQN-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.67
Rot. Bonds3

About 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane

1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane (PubChem CID 82302974) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane
PubChem CID82302974
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCOc1cc(C)c(C)cc1C(C)N1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-12-10-15(16(19-4)11-13(12)2)14(3)18-8-5-6-17-7-9-18/h10-11,14,17H,5-9H2,1-4H3
InChIKeyHTBOKSRRDWFWQN-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-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

Related Compounds

1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286734
1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
CID 92754399
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171274106
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296852
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171164703
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(1R)-1-(2,6-dimethoxy-4-methylphenyl)ethyl]piperazine
CID 171296555
1-[1-(2-methoxy-4,6-dimethylphenyl)ethyl]piperazine
CID 82498846

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane (CID 82302974) is 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane is COc1cc(C)c(C)cc1C(C)N1CCCNCC1.
What is the InChIKey of 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane?
The InChIKey is HTBOKSRRDWFWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12-10-15(16(19-4)11-13(12)2)14(3)18-8-5-6-17-7-9-18/h10-11,14,17H,5-9H2,1-4H3.
What are the key properties of 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane?
1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-4,5-dimethylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82302974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).