3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane

C14H30N2O2 — CID 103184619

IUPAC3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane
SMILESCCC1CN(CCOCCCOC)C(C)CCN1
InChIInChI=1S/C14H30N2O2/c1-4-14-12-16(13(2)6-7-15-14)8-11-18-10-5-9-17-3/h13-15H,4-12H2,1-3H3
InChIKeyRJCIMALHWKVDIJ-UHFFFAOYSA-N
MW258.41 g/mol
LogP1.50
Rot. Bonds8

About 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane

3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane (PubChem CID 103184619) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane
PubChem CID103184619
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane
SMILESCCC1CN(CCOCCCOC)C(C)CCN1
InChIInChI=1S/C14H30N2O2/c1-4-14-12-16(13(2)6-7-15-14)8-11-18-10-5-9-17-3/h13-15H,4-12H2,1-3H3
InChIKeyRJCIMALHWKVDIJ-UHFFFAOYSA-N
XLogP1.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.50
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-decyl-3-ethyl-7-methyl-1,4-diazepane
CID 64869451
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
CID 104567944
5-butan-2-yl-1-[2-(3-methoxypropoxy)ethyl]-2-methylpiperazine
CID 103184537
2,5-diethyl-1-[2-(3-methoxypropoxy)ethyl]-2-methylpiperazine
CID 103184518
1-butyl-7-methyl-3-propyl-1,4-diazepane
CID 64870790
7-methyl-1-(2-propan-2-yloxyethyl)-3-propyl-1,4-diazepane
CID 64871391
3-ethyl-7-methyl-1-(3-methylbut-2-enyl)-1,4-diazepane
CID 107901957
1-[2-(3-methoxypropoxy)ethyl]-3-methylpiperazine
CID 103181598
1-(2-butoxyethyl)-2-methyl-5-propylpiperazine
CID 64846186
2-butan-2-yl-5-ethyl-1-[2-(2-methoxyethoxy)ethyl]piperazine
CID 64843102
7-methyl-3-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64870577
3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64871414

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane (CID 103184619) is 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane is CCC1CN(CCOCCCOC)C(C)CCN1.
What is the InChIKey of 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane?
The InChIKey is RJCIMALHWKVDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-4-14-12-16(13(2)6-7-15-14)8-11-18-10-5-9-17-3/h13-15H,4-12H2,1-3H3.
What are the key properties of 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane?
3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane has a molecular weight of 258.41 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane is sourced from PubChem (CID 103184619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).