3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C15H29N3O — CID 79077121

IUPAC3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC1CNC(C)(C)CN1CC1CN2CCCC2CO1
InChIInChI=1S/C15H29N3O/c1-12-7-16-15(2,3)11-18(12)9-14-8-17-6-4-5-13(17)10-19-14/h12-14,16H,4-11H2,1-3H3
InChIKeyLQZYEJLOBBUUCO-UHFFFAOYSA-N
MW267.42 g/mol
LogP0.92
Rot. Bonds2

About 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 79077121) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID79077121
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCC1CNC(C)(C)CN1CC1CN2CCCC2CO1
InChIInChI=1S/C15H29N3O/c1-12-7-16-15(2,3)11-18(12)9-14-8-17-6-4-5-13(17)10-19-14/h12-14,16H,4-11H2,1-3H3
InChIKeyLQZYEJLOBBUUCO-UHFFFAOYSA-N
XLogP0.92
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine with MolForge

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Related Compounds

3-[(3-methylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79072001
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115948648
methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
CID 112581577
1-(cyclobutylmethyl)-2,5,5-trimethylpiperazine
CID 64934999
1-(cyclopropylmethyl)-2,5,5-trimethylpiperazine
CID 64840059
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-2,3-dimethylpiperidin-4-amine
CID 79413710
[(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
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
2,5,5-trimethyl-1-[2-(oxolan-2-yl)ethyl]piperazine
CID 64947488
2,5,5-trimethyl-1-(thiolan-2-ylmethyl)piperazine
CID 80586714
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methylthiolan-3-amine
CID 79950813

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of 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) is 3-[(2,5,5-trimethylpiperazin-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-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is CC1CNC(C)(C)CN1CC1CN2CCCC2CO1.
What is the InChIKey of 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is LQZYEJLOBBUUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-12-7-16-15(2,3)11-18(12)9-14-8-17-6-4-5-13(17)10-19-14/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 267.42 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 79077121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).