3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane

C15H32N2O — CID 65178304

IUPAC3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
SMILESCCOCCCN1CC(C(C)CC)NCCC1C
InChIInChI=1S/C15H32N2O/c1-5-13(3)15-12-17(10-7-11-18-6-2)14(4)8-9-16-15/h13-16H,5-12H2,1-4H3
InChIKeyMUMIXEMGKKDNRO-UHFFFAOYSA-N
MW256.43 g/mol
LogP2.51
Rot. Bonds7

About 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane

3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane (PubChem CID 65178304) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
PubChem CID65178304
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC Name3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
SMILESCCOCCCN1CC(C(C)CC)NCCC1C
InChIInChI=1S/C15H32N2O/c1-5-13(3)15-12-17(10-7-11-18-6-2)14(4)8-9-16-15/h13-16H,5-12H2,1-4H3
InChIKeyMUMIXEMGKKDNRO-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 52.51
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-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane (CID 65178304) is 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane is CCOCCCN1CC(C(C)CC)NCCC1C.
What is the InChIKey of 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane?
The InChIKey is MUMIXEMGKKDNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O/c1-5-13(3)15-12-17(10-7-11-18-6-2)14(4)8-9-16-15/h13-16H,5-12H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane?
3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane has a molecular weight of 256.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 65178304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).