3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C13H25N3O — CID 79072001

IUPAC3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC1CN(CC2CN3CCCC3CO2)CCN1
InChIInChI=1S/C13H25N3O/c1-11-7-15(6-4-14-11)8-13-9-16-5-2-3-12(16)10-17-13/h11-14H,2-10H2,1H3
InChIKeyJTLOYSRDAPTSMQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.14
Rot. Bonds2

About 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 79072001) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID79072001
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC1CN(CC2CN3CCCC3CO2)CCN1
InChIInChI=1S/C13H25N3O/c1-11-7-15(6-4-14-11)8-13-9-16-5-2-3-12(16)10-17-13/h11-14H,2-10H2,1H3
InChIKeyJTLOYSRDAPTSMQ-UHFFFAOYSA-N
XLogP0.14
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-propan-2-ylpyrrolidin-3-amine
CID 79071917
1-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 79071420
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethylpiperidin-4-amine
CID 79072123
3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
CID 64858824
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79077121
4-ethyl-2-[[(3R)-3-methylpiperazin-1-yl]methyl]morpholine
CID 104975908
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-methylpiperazine
CID 116522884
(3R)-1-(cyclobutylmethyl)-3-methylpiperazine
CID 104975501
1-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methylpiperazine
CID 130659101

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 79072001) is 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is CC1CN(CC2CN3CCCC3CO2)CCN1.
What is the InChIKey of 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is JTLOYSRDAPTSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-11-7-15(6-4-14-11)8-13-9-16-5-2-3-12(16)10-17-13/h11-14H,2-10H2,1H3.
What are the key properties of 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 239.36 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 79072001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).