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

C14H30N2O — CID 64944486

IUPAC3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
SMILESCCOCCCN1CCCNC(C(C)CC)C1
InChIInChI=1S/C14H30N2O/c1-4-13(3)14-12-16(9-6-8-15-14)10-7-11-17-5-2/h13-15H,4-12H2,1-3H3
InChIKeyMRYBZZMGJNFSHP-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.12
Rot. Bonds7

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

3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane (PubChem CID 64944486) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
PubChem CID64944486
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
SMILESCCOCCCN1CCCNC(C(C)CC)C1
InChIInChI=1S/C14H30N2O/c1-4-13(3)14-12-16(9-6-8-15-14)10-7-11-17-5-2/h13-15H,4-12H2,1-3H3
InChIKeyMRYBZZMGJNFSHP-UHFFFAOYSA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.12
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)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane (CID 64944486) is 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane is CCOCCCN1CCCNC(C(C)CC)C1.
What is the InChIKey of 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane?
The InChIKey is MRYBZZMGJNFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-4-13(3)14-12-16(9-6-8-15-14)10-7-11-17-5-2/h13-15H,4-12H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane?
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane has a molecular weight of 242.41 g/mol, XLogP of 2.12, 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)-1,4-diazepane is sourced from PubChem (CID 64944486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).