(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine

C33H38N2O4 — CID 23647866

IUPAC(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine
SMILESCOc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C33H38N2O4/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-39-32-15-13-30(14-16-32)35-18-17-34-22-31(35)25-38-23-26-11-12-27-7-2-3-8-28(27)21-26/h2-5,7-16,21,31,34H,6,17-20,22-25H2,1H3/t31-/m1/s1
InChIKeyIBKXZPJTGRVCRY-WJOKGBTCSA-N
MW526.68 g/mol
LogP5.83
Rot. Bonds13

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

(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine (PubChem CID 23647866) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine
PubChem CID23647866
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine
SMILESCOc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C33H38N2O4/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-39-32-15-13-30(14-16-32)35-18-17-34-22-31(35)25-38-23-26-11-12-27-7-2-3-8-28(27)21-26/h2-5,7-16,21,31,34H,6,17-20,22-25H2,1H3/t31-/m1/s1
InChIKeyIBKXZPJTGRVCRY-WJOKGBTCSA-N
XLogP5.83
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.83
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-(naphthalen-2-ylmethoxymethyl)piperazine?
The IUPAC name of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine (CID 23647866) is (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine.
What is the SMILES notation for (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine?
The canonical SMILES for (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine is COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COCc2ccc3ccccc3c2)cc1.
What is the InChIKey of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine?
The InChIKey is IBKXZPJTGRVCRY-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-39-32-15-13-30(14-16-32)35-18-17-34-22-31(35)25-38-23-26-11-12-27-7-2-3-8-28(27)21-26/h2-5,7-16,21,31,34H,6,17-20,22-25H2,1H3/t31-/m1/s1.
What are the key properties of (2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine?
(2R)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-2-(naphthalen-2-ylmethoxymethyl)piperazine has a molecular weight of 526.68 g/mol, XLogP of 5.83, 13 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-(naphthalen-2-ylmethoxymethyl)piperazine is sourced from PubChem (CID 23647866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).