1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea

C18H22IN3O — CID 108869059

IUPAC1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccccc2I)c(C)c1
InChIInChI=1S/C18H22IN3O/c1-4-22(5-2)14-10-11-16(13(3)12-14)20-18(23)21-17-9-7-6-8-15(17)19/h6-12H,4-5H2,1-3H3,(H2,20,21,23)
InChIKeyFMQZGIMTUZRKMW-UHFFFAOYSA-N
MW423.30 g/mol
LogP5.09
Rot. Bonds5

About 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea

1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea (PubChem CID 108869059) has the molecular formula C18H22IN3O and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
PubChem CID108869059
Molecular FormulaC18H22IN3O
Molecular Weight423.30 g/mol
Exact Mass423.08
IUPAC Name1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccccc2I)c(C)c1
InChIInChI=1S/C18H22IN3O/c1-4-22(5-2)14-10-11-16(13(3)12-14)20-18(23)21-17-9-7-6-8-15(17)19/h6-12H,4-5H2,1-3H3,(H2,20,21,23)
InChIKeyFMQZGIMTUZRKMW-UHFFFAOYSA-N
XLogP5.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-ethylphenyl)propanediamide
CID 108953999
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
N'-(2-carbamoylphenyl)-N-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108529438
1-[(2-bromophenyl)methyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108898002
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea?
The IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea (CID 108869059) is 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea.
What is the SMILES notation for 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea?
The canonical SMILES for 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea is CCN(CC)c1ccc(NC(=O)Nc2ccccc2I)c(C)c1.
What is the InChIKey of 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea?
The InChIKey is FMQZGIMTUZRKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN3O/c1-4-22(5-2)14-10-11-16(13(3)12-14)20-18(23)21-17-9-7-6-8-15(17)19/h6-12H,4-5H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea?
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea has a molecular weight of 423.30 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea is sourced from PubChem (CID 108869059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).