(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine

C35H40N2O4 — CID 23647867

IUPAC(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine
SMILESCOc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C35H40N2O4/c1-38-35-11-6-5-10-31(35)26-39-22-7-23-41-34-18-16-32(17-19-34)37-21-20-36-24-33(37)27-40-25-28-12-14-30(15-13-28)29-8-3-2-4-9-29/h2-6,8-19,33,36H,7,20-27H2,1H3/t33-/m1/s1
InChIKeyCHGYEZYZPRNDEG-MGBGTMOVSA-N
MW552.72 g/mol
LogP6.34
Rot. Bonds14

About (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine

(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine (PubChem CID 23647867) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine.

Molecular Properties

Compound Name(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine
PubChem CID23647867
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC Name(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine
SMILESCOc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C35H40N2O4/c1-38-35-11-6-5-10-31(35)26-39-22-7-23-41-34-18-16-32(17-19-34)37-21-20-36-24-33(37)27-40-25-28-12-14-30(15-13-28)29-8-3-2-4-9-29/h2-6,8-19,33,36H,7,20-27H2,1H3/t33-/m1/s1
InChIKeyCHGYEZYZPRNDEG-MGBGTMOVSA-N
XLogP6.34
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine?
The IUPAC name of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine (CID 23647867) is (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine.
What is the SMILES notation for (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine?
The canonical SMILES for (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine is COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine?
The InChIKey is CHGYEZYZPRNDEG-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-38-35-11-6-5-10-31(35)26-39-22-7-23-41-34-18-16-32(17-19-34)37-21-20-36-24-33(37)27-40-25-28-12-14-30(15-13-28)29-8-3-2-4-9-29/h2-6,8-19,33,36H,7,20-27H2,1H3/t33-/m1/s1.
What are the key properties of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine?
(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine has a molecular weight of 552.72 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-[(4-phenylphenyl)methoxymethyl]piperazine is sourced from PubChem (CID 23647867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).