3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane

C15H32N2O2 — CID 103414469

IUPAC3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
SMILESCCC(C)C1CN(CCCOCCOC)CCCN1
InChIInChI=1S/C15H32N2O2/c1-4-14(2)15-13-17(8-5-7-16-15)9-6-10-19-12-11-18-3/h14-16H,4-13H2,1-3H3
InChIKeyATCKSDRNIGOKAG-UHFFFAOYSA-N
MW272.43 g/mol
LogP1.75
Rot. Bonds9

About 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane

3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane (PubChem CID 103414469) has the molecular formula C15H32N2O2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
PubChem CID103414469
Molecular FormulaC15H32N2O2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Name3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
SMILESCCC(C)C1CN(CCCOCCOC)CCCN1
InChIInChI=1S/C15H32N2O2/c1-4-14(2)15-13-17(8-5-7-16-15)9-6-10-19-12-11-18-3/h14-16H,4-13H2,1-3H3
InChIKeyATCKSDRNIGOKAG-UHFFFAOYSA-N
XLogP1.75
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 51.75
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

3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-butan-2-yl-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488328
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
CID 113464190
3-(3-butan-2-yl-1,4-diazepan-1-yl)-N,N-dimethylpropan-1-amine
CID 64942559
3-butan-2-yl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519153
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
3-butan-2-yl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64858415
5-butan-2-yl-2-cyclopropyl-1-[3-(2-methoxyethoxy)propyl]piperazine
CID 103414273
1-[3-(2-methoxyethoxy)propyl]-3-methylpiperazine
CID 103411083

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane (CID 103414469) is 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane is CCC(C)C1CN(CCCOCCOC)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane?
The InChIKey is ATCKSDRNIGOKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2/c1-4-14(2)15-13-17(8-5-7-16-15)9-6-10-19-12-11-18-3/h14-16H,4-13H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane?
3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane has a molecular weight of 272.43 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 103414469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).