2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide

C28H41N3O2 — CID 70290065

IUPAC2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
SMILESCCCCCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2ccccc2C(=O)N(C)CC)C[C@@H]1C
InChIInChI=1S/C28H41N3O2/c1-6-8-11-17-30-19-22(4)31(20-21(30)3)27(23-13-12-14-24(32)18-23)25-15-9-10-16-26(25)28(33)29(5)7-2/h9-10,12-16,18,21-22,27,32H,6-8,11,17,19-20H2,1-5H3/t21-,22-,27+/m0/s1
InChIKeyKLKCLGSURRJNQF-BCQCSXDESA-N
MW451.66 g/mol
LogP5.16
Rot. Bonds9

About 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide

2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide (PubChem CID 70290065) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
PubChem CID70290065
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
SMILESCCCCCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2ccccc2C(=O)N(C)CC)C[C@@H]1C
InChIInChI=1S/C28H41N3O2/c1-6-8-11-17-30-19-22(4)31(20-21(30)3)27(23-13-12-14-24(32)18-23)25-15-9-10-16-26(25)28(33)29(5)7-2/h9-10,12-16,18,21-22,27,32H,6-8,11,17,19-20H2,1-5H3/t21-,22-,27+/m0/s1
InChIKeyKLKCLGSURRJNQF-BCQCSXDESA-N
XLogP5.16
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide (CID 70290065) is 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide is CCCCCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2ccccc2C(=O)N(C)CC)C[C@@H]1C.
What is the InChIKey of 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
The InChIKey is KLKCLGSURRJNQF-BCQCSXDESA-N. The full InChI is InChI=1S/C28H41N3O2/c1-6-8-11-17-30-19-22(4)31(20-21(30)3)27(23-13-12-14-24(32)18-23)25-15-9-10-16-26(25)28(33)29(5)7-2/h9-10,12-16,18,21-22,27,32H,6-8,11,17,19-20H2,1-5H3/t21-,22-,27+/m0/s1.
What are the key properties of 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide?
2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide has a molecular weight of 451.66 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 70290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).