4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

C31H38N2O4 — CID 69131153

IUPAC4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCN1CCOc2cc(C(=C3C=C(OC)C(=O)C(OC)=C3)c3cc(C(C)C)c(N)c(C(C)C)c3)ccc21
InChIInChI=1S/C31H38N2O4/c1-8-33-11-12-37-26-15-20(9-10-25(26)33)29(22-16-27(35-6)31(34)28(17-22)36-7)21-13-23(18(2)3)30(32)24(14-21)19(4)5/h9-10,13-19H,8,11-12,32H2,1-7H3
InChIKeyVUTZWHWCPVCJRI-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.18
Rot. Bonds7

About 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 69131153) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID69131153
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
SMILESCCN1CCOc2cc(C(=C3C=C(OC)C(=O)C(OC)=C3)c3cc(C(C)C)c(N)c(C(C)C)c3)ccc21
InChIInChI=1S/C31H38N2O4/c1-8-33-11-12-37-26-15-20(9-10-25(26)33)29(22-16-27(35-6)31(34)28(17-22)36-7)21-13-23(18(2)3)30(32)24(14-21)19(4)5/h9-10,13-19H,8,11-12,32H2,1-7H3
InChIKeyVUTZWHWCPVCJRI-UHFFFAOYSA-N
XLogP6.18
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
7-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10809876
2-(3,5-dimethylphenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide
CID 2231395
7-(4-p-Tolyl-piperazin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
CID 9902382
7-[4-(4-Methoxy-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 10498196
7-(4-p-Tolyl-piperidin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
CID 10664621
7-[4-(3,4-Dimethyl-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 10807795
2-((6-((3,4-dihydroquinolin-1(2H)-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(2-ethoxyphenyl)acetamide
CID 16830101
2-methyl-7-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 66716644
2(1H)-Quinolinone, 6-(4-(4-(2-ethoxyphenyl)-1-piperazinyl)-1-butenyl)-
CID 6448094
7-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-4H-benzo[1,4]oxazin-3-one
CID 10809420
2-((6-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(2-ethoxyphenyl)acetamide
CID 16830102

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one (CID 69131153) is 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one is CCN1CCOc2cc(C(=C3C=C(OC)C(=O)C(OC)=C3)c3cc(C(C)C)c(N)c(C(C)C)c3)ccc21.
What is the InChIKey of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is VUTZWHWCPVCJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-8-33-11-12-37-26-15-20(9-10-25(26)33)29(22-16-27(35-6)31(34)28(17-22)36-7)21-13-23(18(2)3)30(32)24(14-21)19(4)5/h9-10,13-19H,8,11-12,32H2,1-7H3.
What are the key properties of 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one?
4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 502.66 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3,5-di(propan-2-yl)phenyl]-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 69131153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).