1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea

C17H19IN4O4 — CID 54446553

IUPAC1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea
SMILESCN(C)CCOc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])ccc1I
InChIInChI=1S/C17H19IN4O4/c1-21(2)9-10-26-16-11-12(7-8-13(16)18)19-17(23)20-14-5-3-4-6-15(14)22(24)25/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyWRXRFPHYMSKSDI-UHFFFAOYSA-N
MW470.27 g/mol
LogP3.78
Rot. Bonds7

About 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea

1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea (PubChem CID 54446553) has the molecular formula C17H19IN4O4 and a molecular weight of 470.27 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea
PubChem CID54446553
Molecular FormulaC17H19IN4O4
Molecular Weight470.27 g/mol
Exact Mass470.05
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea
SMILESCN(C)CCOc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])ccc1I
InChIInChI=1S/C17H19IN4O4/c1-21(2)9-10-26-16-11-12(7-8-13(16)18)19-17(23)20-14-5-3-4-6-15(14)22(24)25/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyWRXRFPHYMSKSDI-UHFFFAOYSA-N
XLogP3.78
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)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

1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
CID 54111043
1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride
CID 44533219
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869608
N-[3-[3-(dimethylamino)propoxy]-4-iodophenyl]acetamide
CID 67633417
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8514684
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
N-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-4-iodobenzenesulfonamide
CID 10188202
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
N-[2-[2-(dimethylamino)ethoxy]-5-nitrophenyl]acetamide
CID 166477963
1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea (CID 54446553) is 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea is CN(C)CCOc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])ccc1I.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea?
The InChIKey is WRXRFPHYMSKSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O4/c1-21(2)9-10-26-16-11-12(7-8-13(16)18)19-17(23)20-14-5-3-4-6-15(14)22(24)25/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea?
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea has a molecular weight of 470.27 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 54446553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).