(3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

C30H36N2O3 — CID 166635708

IUPAC(3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H36N2O3/c1-33-27-13-9-24(10-14-27)21-26-23-35-30-8-4-3-7-29(30)32(26)22-25-11-15-28(16-12-25)34-20-19-31-17-5-2-6-18-31/h3-4,7-16,26H,2,5-6,17-23H2,1H3/t26-/m1/s1
InChIKeyWHROGNWLWYTZCS-AREMUKBSSA-N
MW472.63 g/mol
LogP5.57
Rot. Bonds9

About (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine

(3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 166635708) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID166635708
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H36N2O3/c1-33-27-13-9-24(10-14-27)21-26-23-35-30-8-4-3-7-29(30)32(26)22-25-11-15-28(16-12-25)34-20-19-31-17-5-2-6-18-31/h3-4,7-16,26H,2,5-6,17-23H2,1H3/t26-/m1/s1
InChIKeyWHROGNWLWYTZCS-AREMUKBSSA-N
XLogP5.57
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 166635708) is (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(C[C@@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WHROGNWLWYTZCS-AREMUKBSSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-33-27-13-9-24(10-14-27)21-26-23-35-30-8-4-3-7-29(30)32(26)22-25-11-15-28(16-12-25)34-20-19-31-17-5-2-6-18-31/h3-4,7-16,26H,2,5-6,17-23H2,1H3/t26-/m1/s1.
What are the key properties of (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
(3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 472.63 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-methoxyphenyl)methyl]-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166635708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).