3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane

C13H28N2O — CID 64870852

IUPAC3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(CCCOC)C(C)CCN1
InChIInChI=1S/C13H28N2O/c1-5-13(3)11-15(9-6-10-16-4)12(2)7-8-14-13/h12,14H,5-11H2,1-4H3
InChIKeyKCSZCMCSPSPSKF-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds5

About 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane

3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane (PubChem CID 64870852) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane
PubChem CID64870852
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane
SMILESCCC1(C)CN(CCCOC)C(C)CCN1
InChIInChI=1S/C13H28N2O/c1-5-13(3)11-15(9-6-10-16-4)12(2)7-8-14-13/h12,14H,5-11H2,1-4H3
InChIKeyKCSZCMCSPSPSKF-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane (CID 64870852) is 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane is CCC1(C)CN(CCCOC)C(C)CCN1.
What is the InChIKey of 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane?
The InChIKey is KCSZCMCSPSPSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-13(3)11-15(9-6-10-16-4)12(2)7-8-14-13/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane?
3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methoxypropyl)-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).