3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C33H36N2O2 — CID 163923019

IUPAC3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(c1ccc2c(c1)CN(CC1=CC=CCC1)CO2)c1ccc2c(c1)CN(Cc1ccccc1)CO2
InChIInChI=1S/C33H36N2O2/c1-33(2,29-13-15-31-27(17-29)21-34(23-36-31)19-25-9-5-3-6-10-25)30-14-16-32-28(18-30)22-35(24-37-32)20-26-11-7-4-8-12-26/h3-7,9-11,13-18H,8,12,19-24H2,1-2H3
InChIKeyRCBKKDVDPOSDNA-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.79
Rot. Bonds6

About 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 163923019) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID163923019
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(c1ccc2c(c1)CN(CC1=CC=CCC1)CO2)c1ccc2c(c1)CN(Cc1ccccc1)CO2
InChIInChI=1S/C33H36N2O2/c1-33(2,29-13-15-31-27(17-29)21-34(23-36-31)19-25-9-5-3-6-10-25)30-14-16-32-28(18-30)22-35(24-37-32)20-26-11-7-4-8-12-26/h3-7,9-11,13-18H,8,12,19-24H2,1-2H3
InChIKeyRCBKKDVDPOSDNA-UHFFFAOYSA-N
XLogP6.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Related Compounds

3-benzyl-6-ethoxy-2,4-dihydro-1,3-benzoxazine
CID 939627
3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
CID 134122732
methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
CID 158853295
4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
CID 171401322
2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol
CID 135193569
3,6-dimethyl-2,4-dihydro-1,3-benzoxazine;2-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol;2-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanol
CID 161164843
3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102436538
(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl) 2-methylprop-2-enoate
CID 67101667
3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102013043
2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 167698766
6-chloro-3-ethyl-2,4-dihydro-1,3-benzoxazine
CID 134384301
N,N-bis[[3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazin-8-yl]methyl]aniline;3-methyl-6-[1-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)-1-[4-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]ethyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-1-[4-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]ethyl]-2,4-dihydro-1,3-benzoxazine
CID 158840220

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 163923019) is 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is CC(C)(c1ccc2c(c1)CN(CC1=CC=CCC1)CO2)c1ccc2c(c1)CN(Cc1ccccc1)CO2.
What is the InChIKey of 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is RCBKKDVDPOSDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-33(2,29-13-15-31-27(17-29)21-34(23-36-31)19-25-9-5-3-6-10-25)30-14-16-32-28(18-30)22-35(24-37-32)20-26-11-7-4-8-12-26/h3-7,9-11,13-18H,8,12,19-24H2,1-2H3.
What are the key properties of 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 492.66 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 163923019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).