1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

C13H15N5O4 — CID 84585012

IUPAC1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCc1ccc(NC(=O)NCc2noc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4/c1-3-9-4-5-10(6-11(9)18(20)21)16-13(19)14-7-12-15-8(2)22-17-12/h4-6H,3,7H2,1-2H3,(H2,14,16,19)
InChIKeyDDQLILRKAJNVOL-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.17
Rot. Bonds5

About 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 84585012) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID84585012
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCc1ccc(NC(=O)NCc2noc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4/c1-3-9-4-5-10(6-11(9)18(20)21)16-13(19)14-7-12-15-8(2)22-17-12/h4-6H,3,7H2,1-2H3,(H2,14,16,19)
InChIKeyDDQLILRKAJNVOL-UHFFFAOYSA-N
XLogP2.17
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
1-(4-ethylsulfanylphenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 72887861
1-(3-aminophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 106401387
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111473687
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
4-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-nitrobenzamide
CID 106409218
4-amino-N-(4-ethyl-3-nitrophenyl)oxane-4-carboxamide
CID 115294049
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-ethyl-3-nitrophenyl)acetamide
CID 30839877
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 84585012) is 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is CCc1ccc(NC(=O)NCc2noc(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is DDQLILRKAJNVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-3-9-4-5-10(6-11(9)18(20)21)16-13(19)14-7-12-15-8(2)22-17-12/h4-6H,3,7H2,1-2H3,(H2,14,16,19).
What are the key properties of 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 305.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 84585012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).