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

C25H28N2O3 — CID 124771844

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-16-7-6-8-20(17(16)2)26-24(28)19-13-11-18(12-14-19)15-23-25(29)27(3)21-9-4-5-10-22(21)30-23/h4-5,9-17,20H,6-8H2,1-3H3,(H,26,28)/b23-15-/t16-,17+,20+/m1/s1
InChIKeyDFAKFZFFWLOLLO-BSNDZLNFSA-N
MW404.51 g/mol
LogP4.64
Rot. Bonds3

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

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (PubChem CID 124771844) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
PubChem CID124771844
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-16-7-6-8-20(17(16)2)26-24(28)19-13-11-18(12-14-19)15-23-25(29)27(3)21-9-4-5-10-22(21)30-23/h4-5,9-17,20H,6-8H2,1-3H3,(H,26,28)/b23-15-/t16-,17+,20+/m1/s1
InChIKeyDFAKFZFFWLOLLO-BSNDZLNFSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.64
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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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 124771845
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 92696998
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 92656998
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 92657252
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657097
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037
N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 46249948
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
4-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119676181
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (CID 124771844) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)cc1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The InChIKey is DFAKFZFFWLOLLO-BSNDZLNFSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16-7-6-8-20(17(16)2)26-24(28)19-13-11-18(12-14-19)15-23-25(29)27(3)21-9-4-5-10-22(21)30-23/h4-5,9-17,20H,6-8H2,1-3H3,(H,26,28)/b23-15-/t16-,17+,20+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide has a molecular weight of 404.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 124771844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).