1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride

C18H22BrClIN3O2 — CID 44533219

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride
SMILESCc1cc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)ccc1Br.Cl
InChIInChI=1S/C18H21BrIN3O2.ClH/c1-12-10-13(4-6-15(12)19)21-18(24)22-14-5-7-16(20)17(11-14)25-9-8-23(2)3;/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,24);1H
InChIKeyNSRXMOIROUPETK-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.37
Rot. Bonds6

About 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride

1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride (PubChem CID 44533219) has the molecular formula C18H22BrClIN3O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride
PubChem CID44533219
Molecular FormulaC18H22BrClIN3O2
Molecular Weight554.65 g/mol
Exact Mass552.96
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride
SMILESCc1cc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)ccc1Br.Cl
InChIInChI=1S/C18H21BrIN3O2.ClH/c1-12-10-13(4-6-15(12)19)21-18(24)22-14-5-7-16(20)17(11-14)25-9-8-23(2)3;/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,24);1H
InChIKeyNSRXMOIROUPETK-UHFFFAOYSA-N
XLogP5.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
CID 54111043
N-[3-[3-(dimethylamino)propoxy]-4-iodophenyl]acetamide
CID 67633417
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(2-nitrophenyl)urea
CID 54446553
N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 47148089
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
N-(4-bromo-3-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 2438529
1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971484
N-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-4-iodobenzenesulfonamide
CID 10188202
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
N-(4-bromo-3-methylphenyl)-5-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109185609
1-(4-bromo-3-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974037

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride (CID 44533219) is 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride is Cc1cc(NC(=O)Nc2ccc(I)c(OCCN(C)C)c2)ccc1Br.Cl.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride?
The InChIKey is NSRXMOIROUPETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrIN3O2.ClH/c1-12-10-13(4-6-15(12)19)21-18(24)22-14-5-7-16(20)17(11-14)25-9-8-23(2)3;/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride?
1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride has a molecular weight of 554.65 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]urea;hydrochloride is sourced from PubChem (CID 44533219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).