2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide

C27H36FN3O2 — CID 139836089

IUPAC2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@H](C)N(C(c2cc(O)ccc2F)c2ccccc2C(=O)N(CC)CC)C[C@H]1C
InChIInChI=1S/C27H36FN3O2/c1-6-15-30-17-20(5)31(18-19(30)4)26(24-16-21(32)13-14-25(24)28)22-11-9-10-12-23(22)27(33)29(7-2)8-3/h6,9-14,16,19-20,26,32H,1,7-8,15,17-18H2,2-5H3/t19-,20+,26?/m1/s1
InChIKeySAZAHLCBJNKZIS-YJIDZIMYSA-N
MW453.60 g/mol
LogP4.68
Rot. Bonds8

About 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide

2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 139836089) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID139836089
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@H](C)N(C(c2cc(O)ccc2F)c2ccccc2C(=O)N(CC)CC)C[C@H]1C
InChIInChI=1S/C27H36FN3O2/c1-6-15-30-17-20(5)31(18-19(30)4)26(24-16-21(32)13-14-25(24)28)22-11-9-10-12-23(22)27(33)29(7-2)8-3/h6,9-14,16,19-20,26,32H,1,7-8,15,17-18H2,2-5H3/t19-,20+,26?/m1/s1
InChIKeySAZAHLCBJNKZIS-YJIDZIMYSA-N
XLogP4.68
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide (CID 139836089) is 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide is C=CCN1C[C@H](C)N(C(c2cc(O)ccc2F)c2ccccc2C(=O)N(CC)CC)C[C@H]1C.
What is the InChIKey of 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is SAZAHLCBJNKZIS-YJIDZIMYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-6-15-30-17-20(5)31(18-19(30)4)26(24-16-21(32)13-14-25(24)28)22-11-9-10-12-23(22)27(33)29(7-2)8-3/h6,9-14,16,19-20,26,32H,1,7-8,15,17-18H2,2-5H3/t19-,20+,26?/m1/s1.
What are the key properties of 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 453.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(2-fluoro-5-hydroxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 139836089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).