1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane

C14H26N2O — CID 106409083

IUPAC1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane
SMILESC=CCCOCCN1CCCNC(C2CC2)C1
InChIInChI=1S/C14H26N2O/c1-2-3-10-17-11-9-16-8-4-7-15-14(12-16)13-5-6-13/h2,13-15H,1,3-12H2
InChIKeyKEWWRGMQVAWUAK-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.65
Rot. Bonds7

About 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane

1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane (PubChem CID 106409083) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane
PubChem CID106409083
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane
SMILESC=CCCOCCN1CCCNC(C2CC2)C1
InChIInChI=1S/C14H26N2O/c1-2-3-10-17-11-9-16-8-4-7-15-14(12-16)13-5-6-13/h2,13-15H,1,3-12H2
InChIKeyKEWWRGMQVAWUAK-UHFFFAOYSA-N
XLogP1.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane (CID 106409083) is 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane is C=CCCOCCN1CCCNC(C2CC2)C1.
What is the InChIKey of 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane?
The InChIKey is KEWWRGMQVAWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-3-10-17-11-9-16-8-4-7-15-14(12-16)13-5-6-13/h2,13-15H,1,3-12H2.
What are the key properties of 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane?
1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane has a molecular weight of 238.37 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enoxyethyl)-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 106409083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).