3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C16H26N4O — CID 126891822

IUPAC3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCN1CCN(C2CN(Cc3noc4c3CCCC4)C2)CC1
InChIInChI=1S/C16H26N4O/c1-18-6-8-20(9-7-18)13-10-19(11-13)12-15-14-4-2-3-5-16(14)21-17-15/h13H,2-12H2,1H3
InChIKeyMJZJYHXNCQCAQE-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.99
Rot. Bonds3

About 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 126891822) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID126891822
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCN1CCN(C2CN(Cc3noc4c3CCCC4)C2)CC1
InChIInChI=1S/C16H26N4O/c1-18-6-8-20(9-7-18)13-10-19(11-13)12-15-14-4-2-3-5-16(14)21-17-15/h13H,2-12H2,1H3
InChIKeyMJZJYHXNCQCAQE-UHFFFAOYSA-N
XLogP0.99
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126900333
3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
CID 82510616
1-[1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
CID 126945827
1-methyl-3-[1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
CID 126948760
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126934111
3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 89006897
1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 126948066
3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-1,2,5-oxadiazole
CID 126891800
1-[1-[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
CID 126948759
3-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 126892078
3-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126932529
tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate
CID 75424326

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 126891822) is 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is CN1CCN(C2CN(Cc3noc4c3CCCC4)C2)CC1.
What is the InChIKey of 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is MJZJYHXNCQCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-18-6-8-20(9-7-18)13-10-19(11-13)12-15-14-4-2-3-5-16(14)21-17-15/h13H,2-12H2,1H3.
What are the key properties of 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 290.41 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 126891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).