1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane

C13H28N2O2 — CID 113464190

IUPAC1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
SMILESCOCCOCCCCN1CCCNC(C)C1
InChIInChI=1S/C13H28N2O2/c1-13-12-15(8-5-6-14-13)7-3-4-9-17-11-10-16-2/h13-14H,3-12H2,1-2H3
InChIKeyCVUBTYCLTLASIW-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.11
Rot. Bonds8

About 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane

1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane (PubChem CID 113464190) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
PubChem CID113464190
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
SMILESCOCCOCCCCN1CCCNC(C)C1
InChIInChI=1S/C13H28N2O2/c1-13-12-15(8-5-6-14-13)7-3-4-9-17-11-10-16-2/h13-14H,3-12H2,1-2H3
InChIKeyCVUBTYCLTLASIW-UHFFFAOYSA-N
XLogP1.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-methoxyethoxy)propyl]-3-methylpiperazine
CID 103411083
3-methyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82947779
1-[2-(3-methoxypropoxy)ethyl]-3-methylpiperazine
CID 103181598
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735
1-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine
CID 77147850
3-methyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327095
1-(3-fluoropropyl)-3-methyl-1,4-diazepane
CID 81113476
1-(4-methoxybutyl)-3-pyrrolidin-2-ylpiperidine
CID 112703556
6-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 104563880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane (CID 113464190) is 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane is COCCOCCCCN1CCCNC(C)C1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane?
The InChIKey is CVUBTYCLTLASIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-13-12-15(8-5-6-14-13)7-3-4-9-17-11-10-16-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane?
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane has a molecular weight of 244.38 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 113464190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).