2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide

C22H23N3O3 — CID 8982304

IUPAC2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NN=C1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3O3/c26-21(14-25-19-12-6-7-13-20(19)28-15-22(25)27)24-23-18-11-5-4-10-17(18)16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,24,26)/t17-/m0/s1
InChIKeyUJIANKHRWHCHKA-KRWDZBQOSA-N
MW377.44 g/mol
LogP3.24
Rot. Bonds4

About 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide

2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide (PubChem CID 8982304) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide
PubChem CID8982304
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NN=C1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3O3/c26-21(14-25-19-12-6-7-13-20(19)28-15-22(25)27)24-23-18-11-5-4-10-17(18)16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,24,26)/t17-/m0/s1
InChIKeyUJIANKHRWHCHKA-KRWDZBQOSA-N
XLogP3.24
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538712
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 44722878
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 153408141
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47031609
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 170639977
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
CID 8696392
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
4-methyl-4-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119203630

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide (CID 8982304) is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide is O=C(CN1C(=O)COc2ccccc21)NN=C1CCCC[C@H]1c1ccccc1.
What is the InChIKey of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide?
The InChIKey is UJIANKHRWHCHKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-21(14-25-19-12-6-7-13-20(19)28-15-22(25)27)24-23-18-11-5-4-10-17(18)16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide?
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide has a molecular weight of 377.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-2-phenylcyclohexylidene]amino]acetamide is sourced from PubChem (CID 8982304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).