4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide

C27H37N3O2 — CID 70254096

IUPAC4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@H](C)N(c2c(O)cccc2Cc2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIInChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26-24(10-9-11-25(26)31)17-22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,20-21,31H,1,7-8,16-19H2,2-5H3/t20-,21-/m0/s1
InChIKeyMZOZLIAEHXANBU-SFTDATJTSA-N
MW435.61 g/mol
LogP4.55
Rot. Bonds8

About 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide

4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide (PubChem CID 70254096) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide
PubChem CID70254096
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide
SMILESC=CCN1C[C@H](C)N(c2c(O)cccc2Cc2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C
InChIInChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26-24(10-9-11-25(26)31)17-22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,20-21,31H,1,7-8,16-19H2,2-5H3/t20-,21-/m0/s1
InChIKeyMZOZLIAEHXANBU-SFTDATJTSA-N
XLogP4.55
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.55
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 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide (CID 70254096) is 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide is C=CCN1C[C@H](C)N(c2c(O)cccc2Cc2ccc(C(=O)N(CC)CC)cc2)C[C@@H]1C.
What is the InChIKey of 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide?
The InChIKey is MZOZLIAEHXANBU-SFTDATJTSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26-24(10-9-11-25(26)31)17-22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,20-21,31H,1,7-8,16-19H2,2-5H3/t20-,21-/m0/s1.
What are the key properties of 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide?
4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide has a molecular weight of 435.61 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-3-hydroxyphenyl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 70254096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).