2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole

C14H19N3O — CID 67987635

IUPAC2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CN(C)CCN1Cc1nc2ccccc2o1
InChIInChI=1S/C14H19N3O/c1-11-9-16(2)7-8-17(11)10-14-15-12-5-3-4-6-13(12)18-14/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyAUFHJNFYMBSRGG-NSHDSACASA-N
MW245.33 g/mol
LogP1.96
Rot. Bonds2

About 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole

2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 67987635) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
PubChem CID67987635
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESC[C@H]1CN(C)CCN1Cc1nc2ccccc2o1
InChIInChI=1S/C14H19N3O/c1-11-9-16(2)7-8-17(11)10-14-15-12-5-3-4-6-13(12)18-14/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyAUFHJNFYMBSRGG-NSHDSACASA-N
XLogP1.96
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 95351742
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 65449608
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978173
(2R)-1-[(2R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978172
1-benzyl-2,4-dimethylpiperazine;ethane
CID 145145723
2-[[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 95333527
[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315292
2-(2,6-dichlorophenyl)-5-[(2,4-dimethylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 71877507
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
(2R)-1-[(2R)-4-(1,3-benzoxazol-2-ylmethyl)-2-ethylpiperazin-1-yl]propan-2-ol
CID 95766493

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole (CID 67987635) is 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole is C[C@H]1CN(C)CCN1Cc1nc2ccccc2o1.
What is the InChIKey of 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is AUFHJNFYMBSRGG-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-9-16(2)7-8-17(11)10-14-15-12-5-3-4-6-13(12)18-14/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole?
2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 245.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 67987635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).