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

C25H21ClN2O3 — CID 46249948

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C25H21ClN2O3/c1-28-21-4-2-3-5-22(21)31-23(25(28)30)16-18-6-10-19(11-7-18)24(29)27-15-14-17-8-12-20(26)13-9-17/h2-13,16H,14-15H2,1H3,(H,27,29)/b23-16-
InChIKeyPAVYGUZNWBQLGT-KQWNVCNZSA-N
MW432.91 g/mol
LogP4.71
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (PubChem CID 46249948) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
PubChem CID46249948
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C25H21ClN2O3/c1-28-21-4-2-3-5-22(21)31-23(25(28)30)16-18-6-10-19(11-7-18)24(29)27-15-14-17-8-12-20(26)13-9-17/h2-13,16H,14-15H2,1H3,(H,27,29)/b23-16-
InChIKeyPAVYGUZNWBQLGT-KQWNVCNZSA-N
XLogP4.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.71
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

4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46373759
N-benzyl-4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373723
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 46373724
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(4-methylcyclohexyl)benzamide
CID 46373751
N-(3-methylbutyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253408
N-[(4-chlorophenyl)methyl]-4-[(Z)-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46249920
N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4249812
N-benzyl-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46373336
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46250627
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46373351
4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 4053836
4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 6047357

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide (CID 46249948) is N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is CN1C(=O)/C(=C/c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)Oc2ccccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
The InChIKey is PAVYGUZNWBQLGT-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-28-21-4-2-3-5-22(21)31-23(25(28)30)16-18-6-10-19(11-7-18)24(29)27-15-14-17-8-12-20(26)13-9-17/h2-13,16H,14-15H2,1H3,(H,27,29)/b23-16-.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide has a molecular weight of 432.91 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide is sourced from PubChem (CID 46249948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).