3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea

C13H20N4O4 — CID 83113340

IUPAC3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCNC(=O)N(C)C
InChIInChI=1S/C13H20N4O4/c1-16(2)13(18)15-7-6-14-9-10-8-11(17(19)20)4-5-12(10)21-3/h4-5,8,14H,6-7,9H2,1-3H3,(H,15,18)
InChIKeyVKSKYJHCQBWSQF-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.96
Rot. Bonds7

About 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea

3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea (PubChem CID 83113340) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
PubChem CID83113340
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCNC(=O)N(C)C
InChIInChI=1S/C13H20N4O4/c1-16(2)13(18)15-7-6-14-9-10-8-11(17(19)20)4-5-12(10)21-3/h4-5,8,14H,6-7,9H2,1-3H3,(H,15,18)
InChIKeyVKSKYJHCQBWSQF-UHFFFAOYSA-N
XLogP0.96
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea 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

3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea (CID 83113340) is 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea is COc1ccc([N+](=O)[O-])cc1CNCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is VKSKYJHCQBWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-16(2)13(18)15-7-6-14-9-10-8-11(17(19)20)4-5-12(10)21-3/h4-5,8,14H,6-7,9H2,1-3H3,(H,15,18).
What are the key properties of 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea?
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 296.33 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83113340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).