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2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

C23H30N4O3 — CID 29023590

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cccc4nonc34)C[C@@H]2CCO)c(C)c1C
InChIInChI=1S/C23H30N4O3/c1-16-17(2)22(29-3)8-7-18(16)14-27-11-10-26(15-20(27)9-12-28)13-19-5-4-6-21-23(19)25-30-24-21/h4-8,20,28H,9-15H2,1-3H3/t20-/m0/s1
InChIKeyFJSDXNVQZJGYCP-FQEVSTJZSA-N
MW410.52 g/mol
LogP2.92
Rot. Bonds7

About 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 29023590) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID29023590
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cccc4nonc34)C[C@@H]2CCO)c(C)c1C
InChIInChI=1S/C23H30N4O3/c1-16-17(2)22(29-3)8-7-18(16)14-27-11-10-26(15-20(27)9-12-28)13-19-5-4-6-21-23(19)25-30-24-21/h4-8,20,28H,9-15H2,1-3H3/t20-/m0/s1
InChIKeyFJSDXNVQZJGYCP-FQEVSTJZSA-N
XLogP2.92
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 29023590) is 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cccc4nonc34)C[C@@H]2CCO)c(C)c1C.
What is the InChIKey of 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is FJSDXNVQZJGYCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16-17(2)22(29-3)8-7-18(16)14-27-11-10-26(15-20(27)9-12-28)13-19-5-4-6-21-23(19)25-30-24-21/h4-8,20,28H,9-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 410.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29023590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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