N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C16H14ClN3O3 — CID 86581111

IUPACN-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESNc1cccc(CNC(=O)Cn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H14ClN3O3/c17-11-4-5-13-14(7-11)23-16(22)20(13)9-15(21)19-8-10-2-1-3-12(18)6-10/h1-7H,8-9,18H2,(H,19,21)
InChIKeyKFIDHTHVBOZUJL-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.15
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 86581111) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID86581111
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC NameN-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESNc1cccc(CNC(=O)Cn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H14ClN3O3/c17-11-4-5-13-14(7-11)23-16(22)20(13)9-15(21)19-8-10-2-1-3-12(18)6-10/h1-7H,8-9,18H2,(H,19,21)
InChIKeyKFIDHTHVBOZUJL-UHFFFAOYSA-N
XLogP2.15
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8986901
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3346299
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905
benzyl-[2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]ethyl]-methylazanium
CID 5092486
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 61307344
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 46964298
(3-hydroxyphenyl)methyl 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 121403491
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropylacetamide
CID 8986163
ethyl N-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]carbamate
CID 8986413
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8986893

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 86581111) is N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide is Nc1cccc(CNC(=O)Cn2c(=O)oc3cc(Cl)ccc32)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is KFIDHTHVBOZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-11-4-5-13-14(7-11)23-16(22)20(13)9-15(21)19-8-10-2-1-3-12(18)6-10/h1-7H,8-9,18H2,(H,19,21).
What are the key properties of N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 331.76 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 86581111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).