4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane

C12H25N3O — CID 54379759

IUPAC4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane
SMILESCN1CCN(CC2CN(C)CCCO2)CC1
InChIInChI=1S/C12H25N3O/c1-13-5-7-15(8-6-13)11-12-10-14(2)4-3-9-16-12/h12H,3-11H2,1-2H3
InChIKeyUZBZNRDVJASJHN-UHFFFAOYSA-N
MW227.35 g/mol
LogP-0.05
Rot. Bonds2

About 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane

4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane (PubChem CID 54379759) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane
PubChem CID54379759
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane
SMILESCN1CCN(CC2CN(C)CCCO2)CC1
InChIInChI=1S/C12H25N3O/c1-13-5-7-15(8-6-13)11-12-10-14(2)4-3-9-16-12/h12H,3-11H2,1-2H3
InChIKeyUZBZNRDVJASJHN-UHFFFAOYSA-N
XLogP-0.05
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-propyl-1,4-oxazepane
CID 165407409
ethane;4-methyl-2-(piperazin-1-ylmethyl)morpholine
CID 144702613
methyl 3-[4-[(4-methylmorpholin-2-yl)methyl]piperazin-1-yl]propanoate
CID 78945334
(3R,4S)-1-[(4-methylmorpholin-2-yl)methyl]pyrrolidine-3,4-diol
CID 115278442
2-[(4-methylpiperazin-1-yl)methyl]morpholine
CID 14627568
1-[(4-methylmorpholin-2-yl)methyl]piperidine-4-carbaldehyde
CID 79182827
2-[1-[(4-methylmorpholin-2-yl)methyl]piperidin-4-yl]ethanamine
CID 79172349
1-[(4-methylmorpholin-2-yl)methyl]piperidine-4-carboxylic acid
CID 79182775
1-(1,3-dioxan-4-ylmethyl)-4-methylpiperazine
CID 130160141
(2S)-2-[(4-methylpiperazin-1-yl)methyl]-4-[[1-(2-methylpropyl)cyclopropyl]methyl]morpholine
CID 174349776
2-[1-[(4-methylmorpholin-2-yl)methyl]piperidin-3-yl]ethanol
CID 112734129
ethane;1-methyl-4-(oxolan-2-ylmethyl)piperazine;4-methylpiperazin-2-one
CID 171516221

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane (CID 54379759) is 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane is CN1CCN(CC2CN(C)CCCO2)CC1.
What is the InChIKey of 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane?
The InChIKey is UZBZNRDVJASJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-13-5-7-15(8-6-13)11-12-10-14(2)4-3-9-16-12/h12H,3-11H2,1-2H3.
What are the key properties of 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane?
4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane has a molecular weight of 227.35 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 54379759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).