(2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine

C33H41N5O2 — CID 20640391

IUPAC(2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine
SMILESCCOCCn1ncnc1-c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C33H41N5O2/c1-5-40-19-18-38-33(34-24-35-38)29-16-14-28(15-17-29)32(30-12-9-13-31(20-30)39-4)37-22-25(2)36(21-26(37)3)23-27-10-7-6-8-11-27/h6-17,20,24-26,32H,5,18-19,21-23H2,1-4H3/t25-,26+,32-/m1/s1
InChIKeyMDDVCEAWAGUGGM-SZZWIKJPSA-N
MW539.72 g/mol
LogP5.67
Rot. Bonds11

About (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine

(2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine (PubChem CID 20640391) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine
PubChem CID20640391
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC Name(2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine
SMILESCCOCCn1ncnc1-c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C33H41N5O2/c1-5-40-19-18-38-33(34-24-35-38)29-16-14-28(15-17-29)32(30-12-9-13-31(20-30)39-4)37-22-25(2)36(21-26(37)3)23-27-10-7-6-8-11-27/h6-17,20,24-26,32H,5,18-19,21-23H2,1-4H3/t25-,26+,32-/m1/s1
InChIKeyMDDVCEAWAGUGGM-SZZWIKJPSA-N
XLogP5.67
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine (CID 20640391) is (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine is CCOCCn1ncnc1-c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine?
The InChIKey is MDDVCEAWAGUGGM-SZZWIKJPSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-5-40-19-18-38-33(34-24-35-38)29-16-14-28(15-17-29)32(30-12-9-13-31(20-30)39-4)37-22-25(2)36(21-26(37)3)23-27-10-7-6-8-11-27/h6-17,20,24-26,32H,5,18-19,21-23H2,1-4H3/t25-,26+,32-/m1/s1.
What are the key properties of (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine?
(2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine has a molecular weight of 539.72 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-benzyl-4-[(R)-[4-[2-(2-ethoxyethyl)-1,2,4-triazol-3-yl]phenyl]-(3-methoxyphenyl)methyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 20640391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).