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

C29H34N2O2 — CID 166630029

IUPAC(3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(CN2c3ccccc3OC[C@@H]2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-3-9-25(10-4-1)22-31-26(23-33-29-12-6-5-11-28(29)31)21-24-13-15-27(16-14-24)32-20-19-30-17-7-2-8-18-30/h1,3-6,9-16,26H,2,7-8,17-23H2/t26-/m0/s1
InChIKeyDZSBLSJYUSHSQF-SANMLTNESA-N
MW442.60 g/mol
LogP5.56
Rot. Bonds8

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

(3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 166630029) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID166630029
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(CN2c3ccccc3OC[C@@H]2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-3-9-25(10-4-1)22-31-26(23-33-29-12-6-5-11-28(29)31)21-24-13-15-27(16-14-24)32-20-19-30-17-7-2-8-18-30/h1,3-6,9-16,26H,2,7-8,17-23H2/t26-/m0/s1
InChIKeyDZSBLSJYUSHSQF-SANMLTNESA-N
XLogP5.56
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 166630029) is (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is c1ccc(CN2c3ccccc3OC[C@@H]2Cc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is DZSBLSJYUSHSQF-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N2O2/c1-3-9-25(10-4-1)22-31-26(23-33-29-12-6-5-11-28(29)31)21-24-13-15-27(16-14-24)32-20-19-30-17-7-2-8-18-30/h1,3-6,9-16,26H,2,7-8,17-23H2/t26-/m0/s1.
What are the key properties of (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
(3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 442.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).