1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane

C16H26N2O — CID 82485738

IUPAC1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCOc1cc(C)cc(C)c1CCN1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-13-11-14(2)15(16(12-13)19-3)5-9-18-8-4-6-17-7-10-18/h11-12,17H,4-10H2,1-3H3
InChIKeyKMULRHLKPOPCMY-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane

1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane (PubChem CID 82485738) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane
PubChem CID82485738
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCOc1cc(C)cc(C)c1CCN1CCCNCC1
InChIInChI=1S/C16H26N2O/c1-13-11-14(2)15(16(12-13)19-3)5-9-18-8-4-6-17-7-10-18/h11-12,17H,4-10H2,1-3H3
InChIKeyKMULRHLKPOPCMY-UHFFFAOYSA-N
XLogP2.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]piperazine
CID 82480406
1-[2-(2,4,6-trimethylphenyl)ethyl]piperazine
CID 15391878
1-[2-(2,4-dimethoxy-3,6-dimethylphenyl)ethyl]piperazine
CID 117446675
2-[(2-methoxy-4,6-dimethylphenyl)methyl]-1-methylpiperazine
CID 116928060
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[2-(2-methoxy-5-methylphenyl)ethyl]piperazine
CID 82083196
2,5,7-trimethyl-3-(2-piperazin-1-ylethyl)-1H-indole
CID 96679391
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
CID 82305364
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(2,3,5-trimethylphenyl)ethyl]piperazine
CID 117337037
1-[2-(3-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384405
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane (CID 82485738) is 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane is COc1cc(C)cc(C)c1CCN1CCCNCC1.
What is the InChIKey of 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane?
The InChIKey is KMULRHLKPOPCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13-11-14(2)15(16(12-13)19-3)5-9-18-8-4-6-17-7-10-18/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane?
1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82485738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).