N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide

C23H24N2O3 — CID 5179691

IUPACN-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCC1CCC(NC(=O)c2ccc(C=C3Oc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C23H24N2O3/c1-15-6-12-18(13-7-15)24-22(26)17-10-8-16(9-11-17)14-21-23(27)25-19-4-2-3-5-20(19)28-21/h2-5,8-11,14-15,18H,6-7,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyPOPYJACLZKKGBG-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.37
Rot. Bonds3

About N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide

N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide (PubChem CID 5179691) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
PubChem CID5179691
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC NameN-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCC1CCC(NC(=O)c2ccc(C=C3Oc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C23H24N2O3/c1-15-6-12-18(13-7-15)24-22(26)17-10-8-16(9-11-17)14-21-23(27)25-19-4-2-3-5-20(19)28-21/h2-5,8-11,14-15,18H,6-7,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyPOPYJACLZKKGBG-UHFFFAOYSA-N
XLogP4.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide (CID 5179691) is N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide is CC1CCC(NC(=O)c2ccc(C=C3Oc4ccccc4NC3=O)cc2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The InChIKey is POPYJACLZKKGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-15-6-12-18(13-7-15)24-22(26)17-10-8-16(9-11-17)14-21-23(27)25-19-4-2-3-5-20(19)28-21/h2-5,8-11,14-15,18H,6-7,12-13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide?
N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide has a molecular weight of 376.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 5179691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).