2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol

C22H28N4O4 — CID 45213740

IUPAC2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(Cc3cccc4nonc34)CC2CCO)cc(OC)c1
InChIInChI=1S/C22H28N4O4/c1-28-19-10-16(11-20(12-19)29-2)13-26-8-7-25(15-18(26)6-9-27)14-17-4-3-5-21-22(17)24-30-23-21/h3-5,10-12,18,27H,6-9,13-15H2,1-2H3
InChIKeyCZTIOXKXIIVSSF-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.31
Rot. Bonds8

About 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45213740) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45213740
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(Cc3cccc4nonc34)CC2CCO)cc(OC)c1
InChIInChI=1S/C22H28N4O4/c1-28-19-10-16(11-20(12-19)29-2)13-26-8-7-25(15-18(26)6-9-27)14-17-4-3-5-21-22(17)24-30-23-21/h3-5,10-12,18,27H,6-9,13-15H2,1-2H3
InChIKeyCZTIOXKXIIVSSF-UHFFFAOYSA-N
XLogP2.31
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45213740) is 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3cccc4nonc34)CC2CCO)cc(OC)c1.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is CZTIOXKXIIVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-28-19-10-16(11-20(12-19)29-2)13-26-8-7-25(15-18(26)6-9-27)14-17-4-3-5-21-22(17)24-30-23-21/h3-5,10-12,18,27H,6-9,13-15H2,1-2H3.
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 412.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45213740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).