3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane

C16H32N2O — CID 64871414

IUPAC3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
SMILESCC(C)CCOCCN1CC(C2CC2)NCCC1C
InChIInChI=1S/C16H32N2O/c1-13(2)7-10-19-11-9-18-12-16(15-4-5-15)17-8-6-14(18)3/h13-17H,4-12H2,1-3H3
InChIKeyILFDVXGMENMUAC-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.51
Rot. Bonds7

About 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane

3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane (PubChem CID 64871414) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
PubChem CID64871414
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
SMILESCC(C)CCOCCN1CC(C2CC2)NCCC1C
InChIInChI=1S/C16H32N2O/c1-13(2)7-10-19-11-9-18-12-16(15-4-5-15)17-8-6-14(18)3/h13-17H,4-12H2,1-3H3
InChIKeyILFDVXGMENMUAC-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
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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Related Compounds

3-cyclohexyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
CID 83168863
3-cyclopropyl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
CID 65177699
3-cyclopropyl-7-methyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane
CID 64871611
5-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-2-methylpiperazine
CID 64862014
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-methyl-3-propan-2-yl-1,4-diazepane
CID 104567944
3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64872103
1-(cyclopentylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870248
1-[2-(3-cyclopropyl-7-methyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
CID 82907669
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane
CID 65442279
2,5-dicyclopropyl-1-[2-(2-methylpropoxy)ethyl]piperazine
CID 106458819
3-cyclopropyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016758
5-cyclopropyl-2-ethyl-2-methyl-1-[2-(3-methylbutoxy)ethyl]piperazine
CID 64859759

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane (CID 64871414) is 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane is CC(C)CCOCCN1CC(C2CC2)NCCC1C.
What is the InChIKey of 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The InChIKey is ILFDVXGMENMUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-13(2)7-10-19-11-9-18-12-16(15-4-5-15)17-8-6-14(18)3/h13-17H,4-12H2,1-3H3.
What are the key properties of 3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane has a molecular weight of 268.44 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-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64871414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).