3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium

C25H32NO2+ — CID 20783484

IUPAC3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESCOc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](CC1CCCCC1)=C2
InChIInChI=1S/C25H32NO2/c1-25(2,21-12-8-5-9-13-21)23-15-22(27-3)14-20-17-26(18-28-24(20)23)16-19-10-6-4-7-11-19/h5,8-9,12-15,17,19H,4,6-7,10-11,16,18H2,1-3H3/q+1
InChIKeyNFODALXPKDOBAI-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.38
Rot. Bonds5

About 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium

3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium (PubChem CID 20783484) has the molecular formula C25H32NO2+ and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
PubChem CID20783484
Molecular FormulaC25H32NO2+
Molecular Weight378.54 g/mol
Exact Mass378.24
IUPAC Name3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESCOc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](CC1CCCCC1)=C2
InChIInChI=1S/C25H32NO2/c1-25(2,21-12-8-5-9-13-21)23-15-22(27-3)14-20-17-26(18-28-24(20)23)16-19-10-6-4-7-11-19/h5,8-9,12-15,17,19H,4,6-7,10-11,16,18H2,1-3H3/q+1
InChIKeyNFODALXPKDOBAI-UHFFFAOYSA-N
XLogP5.38
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium (CID 20783484) is 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium is COc1cc2c(c(C(C)(C)c3ccccc3)c1)OC[N+](CC1CCCCC1)=C2.
What is the InChIKey of 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The InChIKey is NFODALXPKDOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO2/c1-25(2,21-12-8-5-9-13-21)23-15-22(27-3)14-20-17-26(18-28-24(20)23)16-19-10-6-4-7-11-19/h5,8-9,12-15,17,19H,4,6-7,10-11,16,18H2,1-3H3/q+1.
What are the key properties of 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 378.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-6-methoxy-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).