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

C24H26N2O3 — CID 15944812

IUPACN-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(C)C3=O)cc2)CC1
InChIInChI=1S/C24H26N2O3/c1-16-7-13-19(14-8-16)25-23(27)18-11-9-17(10-12-18)15-22-24(28)26(2)20-5-3-4-6-21(20)29-22/h3-6,9-12,15-16,19H,7-8,13-14H2,1-2H3,(H,25,27)/b22-15-
InChIKeyDBVKRAZJPGWQIK-JCMHNJIXSA-N
MW390.48 g/mol
LogP4.39
Rot. Bonds3

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

N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (PubChem CID 15944812) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
PubChem CID15944812
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC NameN-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(C)C3=O)cc2)CC1
InChIInChI=1S/C24H26N2O3/c1-16-7-13-19(14-8-16)25-23(27)18-11-9-17(10-12-18)15-22-24(28)26(2)20-5-3-4-6-21(20)29-22/h3-6,9-12,15-16,19H,7-8,13-14H2,1-2H3,(H,25,27)/b22-15-
InChIKeyDBVKRAZJPGWQIK-JCMHNJIXSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (CID 15944812) is N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is CC1CCC(NC(=O)c2ccc(/C=C3\Oc4ccccc4N(C)C3=O)cc2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The InChIKey is DBVKRAZJPGWQIK-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-16-7-13-19(14-8-16)25-23(27)18-11-9-17(10-12-18)15-22-24(28)26(2)20-5-3-4-6-21(20)29-22/h3-6,9-12,15-16,19H,7-8,13-14H2,1-2H3,(H,25,27)/b22-15-.
What are the key properties of N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide has a molecular weight of 390.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 15944812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).