3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane

C12H24N2O — CID 64871118

IUPAC3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane
SMILESCOCCCN1CCCNC(C2CC2)C1
InChIInChI=1S/C12H24N2O/c1-15-9-3-8-14-7-2-6-13-12(10-14)11-4-5-11/h11-13H,2-10H2,1H3
InChIKeyLAFLFRGGEJMWMO-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.10
Rot. Bonds5

About 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane

3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane (PubChem CID 64871118) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane
PubChem CID64871118
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane
SMILESCOCCCN1CCCNC(C2CC2)C1
InChIInChI=1S/C12H24N2O/c1-15-9-3-8-14-7-2-6-13-12(10-14)11-4-5-11/h11-13H,2-10H2,1H3
InChIKeyLAFLFRGGEJMWMO-UHFFFAOYSA-N
XLogP1.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.10
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-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane (CID 64871118) is 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane is COCCCN1CCCNC(C2CC2)C1.
What is the InChIKey of 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane?
The InChIKey is LAFLFRGGEJMWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-15-9-3-8-14-7-2-6-13-12(10-14)11-4-5-11/h11-13H,2-10H2,1H3.
What are the key properties of 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane?
3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane has a molecular weight of 212.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-methoxypropyl)-1,4-diazepane is sourced from PubChem (CID 64871118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).