[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C20H28N6O2 — CID 166263178

IUPAC[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCOC1(c2cnnn2C)CN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H28N6O2/c1-23-8-10-25(11-9-23)13-16-4-6-17(7-5-16)19(27)26-14-20(15-26,28-3)18-12-21-22-24(18)2/h4-7,12H,8-11,13-15H2,1-3H3
InChIKeyXFOTWOMXMGWSRW-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.56
Rot. Bonds5

About [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 166263178) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID166263178
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCOC1(c2cnnn2C)CN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H28N6O2/c1-23-8-10-25(11-9-23)13-16-4-6-17(7-5-16)19(27)26-14-20(15-26,28-3)18-12-21-22-24(18)2/h4-7,12H,8-11,13-15H2,1-3H3
InChIKeyXFOTWOMXMGWSRW-UHFFFAOYSA-N
XLogP0.56
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 166263178) is [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is COC1(c2cnnn2C)CN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)C1.
What is the InChIKey of [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is XFOTWOMXMGWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-23-8-10-25(11-9-23)13-16-4-6-17(7-5-16)19(27)26-14-20(15-26,28-3)18-12-21-22-24(18)2/h4-7,12H,8-11,13-15H2,1-3H3.
What are the key properties of [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
[3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 384.48 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-(3-methyltriazol-4-yl)azetidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 166263178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).