3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea

C13H19N3O5 — CID 110445111

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-5-15(6-2)13(17)14-9-7-11(20-3)12(21-4)8-10(9)16(18)19/h7-8H,5-6H2,1-4H3,(H,14,17)
InChIKeyPKBKUBVUFWCESL-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.49
Rot. Bonds6

About 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea

3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea (PubChem CID 110445111) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
PubChem CID110445111
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-5-15(6-2)13(17)14-9-7-11(20-3)12(21-4)8-10(9)16(18)19/h7-8H,5-6H2,1-4H3,(H,14,17)
InChIKeyPKBKUBVUFWCESL-UHFFFAOYSA-N
XLogP2.49
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
CID 110446745
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea (CID 110445111) is 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea?
The InChIKey is PKBKUBVUFWCESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-5-15(6-2)13(17)14-9-7-11(20-3)12(21-4)8-10(9)16(18)19/h7-8H,5-6H2,1-4H3,(H,14,17).
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea?
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea has a molecular weight of 297.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea is sourced from PubChem (CID 110445111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).