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

C32H40N2O4 — CID 166625732

IUPAC(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCOCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C32H40N2O4/c1-35-29-13-9-26(10-14-29)23-28-25-38-32-8-4-3-7-31(32)34(28)24-27-11-15-30(16-12-27)37-22-21-36-20-19-33-17-5-2-6-18-33/h3-4,7-16,28H,2,5-6,17-25H2,1H3/t28-/m0/s1
InChIKeyJECLYASYNOYVCF-NDEPHWFRSA-N
MW516.68 g/mol
LogP5.59
Rot. Bonds12

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

(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 166625732) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID166625732
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCOCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C32H40N2O4/c1-35-29-13-9-26(10-14-29)23-28-25-38-32-8-4-3-7-31(32)34(28)24-27-11-15-30(16-12-27)37-22-21-36-20-19-33-17-5-2-6-18-33/h3-4,7-16,28H,2,5-6,17-25H2,1H3/t28-/m0/s1
InChIKeyJECLYASYNOYVCF-NDEPHWFRSA-N
XLogP5.59
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166631720
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-(pyrrolidin-1-ylmethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 72725424
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
1-[2-(2-naphthalen-2-yloxyethoxy)ethyl]pyrrolidine
CID 2246231
10-[2-(2-piperidin-1-ylethoxy)ethyl]phenoxazine
CID 23186725
1-[(4-ethoxyphenyl)methyl]-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 141313696
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273091
4-[[4-[2-(methoxymethoxy)ethoxy]phenyl]methyl]-3-prop-2-ynyl-1,3-oxazolidin-2-one
CID 87392814
1-[2-[2-(3-chlorophenoxy)ethoxy]ethyl]piperidine
CID 2245896
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine (CID 166625732) is (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCOCCN3CCCCC3)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JECLYASYNOYVCF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-35-29-13-9-26(10-14-29)23-28-25-38-32-8-4-3-7-31(32)34(28)24-27-11-15-30(16-12-27)37-22-21-36-20-19-33-17-5-2-6-18-33/h3-4,7-16,28H,2,5-6,17-25H2,1H3/t28-/m0/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine?
(3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 516.68 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methyl]-4-[[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 166625732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).