1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane

C13H28N2O — CID 64949735

IUPAC1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
SMILESCOCCCCN1CCCNC(C(C)C)C1
InChIInChI=1S/C13H28N2O/c1-12(2)13-11-15(9-6-7-14-13)8-4-5-10-16-3/h12-14H,4-11H2,1-3H3
InChIKeyNZFXMKRNWVUSNC-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds6

About 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane

1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 64949735) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
PubChem CID64949735
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
SMILESCOCCCCN1CCCNC(C(C)C)C1
InChIInChI=1S/C13H28N2O/c1-12(2)13-11-15(9-6-7-14-13)8-4-5-10-16-3/h12-14H,4-11H2,1-3H3
InChIKeyNZFXMKRNWVUSNC-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
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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Related Compounds

3-butan-2-yl-1-[3-(2-methoxyethoxy)propyl]-1,4-diazepane
CID 103414469
1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114127972
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
CID 113464190
1-(4-methoxybutyl)-3-pyrrolidin-2-ylpiperidine
CID 112703556
1-(7-methyloctyl)-3-propan-2-ylpiperazine
CID 107818463
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
3-butan-2-yl-1-(3-ethoxypropyl)-1,4-diazepane
CID 64944486
3-butan-2-yl-1-(2-butoxyethyl)-1,4-diazepane
CID 64858228
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane (CID 64949735) is 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane is COCCCCN1CCCNC(C(C)C)C1.
What is the InChIKey of 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is NZFXMKRNWVUSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-12(2)13-11-15(9-6-7-14-13)8-4-5-10-16-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane?
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64949735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).