1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea

C11H14N4O3 — CID 115192957

IUPAC1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
SMILESCn1c(=O)oc2ccc(CCNC(=O)NN)cc21
InChIInChI=1S/C11H14N4O3/c1-15-8-6-7(4-5-13-10(16)14-12)2-3-9(8)18-11(15)17/h2-3,6H,4-5,12H2,1H3,(H2,13,14,16)
InChIKeyDNQONYOMSROZEX-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.15
Rot. Bonds3

About 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea

1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea (PubChem CID 115192957) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
PubChem CID115192957
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
SMILESCn1c(=O)oc2ccc(CCNC(=O)NN)cc21
InChIInChI=1S/C11H14N4O3/c1-15-8-6-7(4-5-13-10(16)14-12)2-3-9(8)18-11(15)17/h2-3,6H,4-5,12H2,1H3,(H2,13,14,16)
InChIKeyDNQONYOMSROZEX-UHFFFAOYSA-N
XLogP-0.15
TPSA102.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-phenylurea
CID 110776299
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-3-phenylurea
CID 110776289
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
2-(4-fluorophenoxy)-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 110792282
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 110683424
5-[2-(dimethylsulfamoylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole
CID 110792287

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea?
The IUPAC name of 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea (CID 115192957) is 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea?
The canonical SMILES for 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea is Cn1c(=O)oc2ccc(CCNC(=O)NN)cc21.
What is the InChIKey of 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea?
The InChIKey is DNQONYOMSROZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-15-8-6-7(4-5-13-10(16)14-12)2-3-9(8)18-11(15)17/h2-3,6H,4-5,12H2,1H3,(H2,13,14,16).
What are the key properties of 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea?
1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea has a molecular weight of 250.26 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea is sourced from PubChem (CID 115192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).