1-[4-(methoxymethoxy)phenyl]-1,4-diazepane

C13H20N2O2 — CID 65364808

IUPAC1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
SMILESCOCOc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C13H20N2O2/c1-16-11-17-13-5-3-12(4-6-13)15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
InChIKeyXJBRGLDIMVXYBM-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.47
Rot. Bonds4

About 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane

1-[4-(methoxymethoxy)phenyl]-1,4-diazepane (PubChem CID 65364808) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
PubChem CID65364808
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
SMILESCOCOc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C13H20N2O2/c1-16-11-17-13-5-3-12(4-6-13)15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
InChIKeyXJBRGLDIMVXYBM-UHFFFAOYSA-N
XLogP1.47
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
CID 80693994
1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
CID 64565536
1-(5-methoxy-2-pyridinyl)-1,4-diazepane
CID 83848456
1-[4-(cyclopropylmethoxymethoxy)phenyl]piperazine
CID 106930522
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
2-(4-piperazin-1-ylphenoxy)ethanol
CID 21363864
1-[4-(2-fluoropropoxy)phenyl]piperazine
CID 57025823
1-[4-[2-(oxolan-2-yl)ethoxy]phenyl]-1,4-diazepane
CID 65166523
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
1-[4-(2-methoxyethyl)phenyl]piperazine
CID 170986156
1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane
CID 106705834
1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
CID 63190697

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane (CID 65364808) is 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane is COCOc1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane?
The InChIKey is XJBRGLDIMVXYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-16-11-17-13-5-3-12(4-6-13)15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane?
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane has a molecular weight of 236.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 65364808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).