2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C30H34N2O2 — CID 91069528

IUPAC2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3N)cc2)CC1
InChIInChI=1S/C30H34N2O2/c1-2-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-28-29(19-25)34-18-17-32(28)30(33)20-26-5-3-4-6-27(26)31/h3-6,11-16,19,21-22H,2,7-10,17-18,20,31H2,1H3
InChIKeyOSWWNTXEWAGQMZ-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.59
Rot. Bonds5

About 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 91069528) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID91069528
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCCC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3N)cc2)CC1
InChIInChI=1S/C30H34N2O2/c1-2-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-28-29(19-25)34-18-17-32(28)30(33)20-26-5-3-4-6-27(26)31/h3-6,11-16,19,21-22H,2,7-10,17-18,20,31H2,1H3
InChIKeyOSWWNTXEWAGQMZ-UHFFFAOYSA-N
XLogP6.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 91069528) is 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CCC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3N)cc2)CC1.
What is the InChIKey of 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is OSWWNTXEWAGQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-2-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-28-29(19-25)34-18-17-32(28)30(33)20-26-5-3-4-6-27(26)31/h3-6,11-16,19,21-22H,2,7-10,17-18,20,31H2,1H3.
What are the key properties of 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 454.61 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1-[7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 91069528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).