N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide

C16H13ClN4O3 — CID 21230853

IUPACN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
SMILESN/C(=N\c1nc2ccccc2o1)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O3/c17-10-5-7-11(8-6-10)23-9-14(22)20-15(18)21-16-19-12-3-1-2-4-13(12)24-16/h1-8H,9H2,(H3,18,19,20,21,22)
InChIKeyFBHHCKBEOVGOSL-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.62
Rot. Bonds4

About N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide

N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 21230853) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
PubChem CID21230853
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
SMILESN/C(=N\c1nc2ccccc2o1)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O3/c17-10-5-7-11(8-6-10)23-9-14(22)20-15(18)21-16-19-12-3-1-2-4-13(12)24-16/h1-8H,9H2,(H3,18,19,20,21,22)
InChIKeyFBHHCKBEOVGOSL-UHFFFAOYSA-N
XLogP2.62
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-N'-[(E)-[amino-[[2-(4-chlorophenoxy)acetyl]amino]methylidene]amino]carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 139571782
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 110278694
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2-(4-chlorophenoxy)acetamide
CID 121109465
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
N-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-2-(4-bromophenoxy)acetamide
CID 25239404

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide (CID 21230853) is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide is N/C(=N\c1nc2ccccc2o1)NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is FBHHCKBEOVGOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-10-5-7-11(8-6-10)23-9-14(22)20-15(18)21-16-19-12-3-1-2-4-13(12)24-16/h1-8H,9H2,(H3,18,19,20,21,22).
What are the key properties of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide?
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 344.76 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 21230853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).