2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

C18H17ClN4O3 — CID 25185113

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(/C=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H17ClN4O3/c1-22(2)14-6-3-12(4-7-14)10-20-21-17(24)11-23-15-9-13(19)5-8-16(15)26-18(23)25/h3-10H,11H2,1-2H3,(H,21,24)/b20-10+
InChIKeyNPULZJFHVNSCCC-KEBDBYFISA-N
MW372.81 g/mol
LogP2.46
Rot. Bonds5

About 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 25185113) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID25185113
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(/C=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H17ClN4O3/c1-22(2)14-6-3-12(4-7-14)10-20-21-17(24)11-23-15-9-13(19)5-8-16(15)26-18(23)25/h3-10H,11H2,1-2H3,(H,21,24)/b20-10+
InChIKeyNPULZJFHVNSCCC-KEBDBYFISA-N
XLogP2.46
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 5229962
4-(2,4-dichlorophenoxy)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]butanamide
CID 6067365
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
N-(3-chlorophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 3280899
2-(2,5-dichlorophenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 1283615
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
CID 12577340
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6885952
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 25185113) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is CN(C)c1ccc(/C=N/NC(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is NPULZJFHVNSCCC-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-22(2)14-6-3-12(4-7-14)10-20-21-17(24)11-23-15-9-13(19)5-8-16(15)26-18(23)25/h3-10H,11H2,1-2H3,(H,21,24)/b20-10+.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 372.81 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 25185113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).