1-(4-iodophenyl)-3-(3-oxobutyl)urea

C11H13IN2O2 — CID 108895214

IUPAC1-(4-iodophenyl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C11H13IN2O2/c1-8(15)6-7-13-11(16)14-10-4-2-9(12)3-5-10/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKeyOTLDHTZBFZEIOA-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-iodophenyl)-3-(3-oxobutyl)urea

1-(4-iodophenyl)-3-(3-oxobutyl)urea (PubChem CID 108895214) has the molecular formula C11H13IN2O2 and a molecular weight of 332.14 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(3-oxobutyl)urea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(3-oxobutyl)urea
PubChem CID108895214
Molecular FormulaC11H13IN2O2
Molecular Weight332.14 g/mol
Exact Mass332.00
IUPAC Name1-(4-iodophenyl)-3-(3-oxobutyl)urea
SMILESCC(=O)CCNC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C11H13IN2O2/c1-8(15)6-7-13-11(16)14-10-4-2-9(12)3-5-10/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKeyOTLDHTZBFZEIOA-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea
CID 3856581
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
2-[(4-iodophenyl)carbamoylamino]acetic acid
CID 43445581
N-(4-iodophenyl)acetamide
CID 12147
1-(3-hydroxyphenyl)-3-(3-oxobutyl)urea
CID 108894947
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
2-[2-[(4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463530
1-[2-(4-fluorophenyl)ethyl]-3-(4-iodophenyl)urea
CID 47154313
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(3-oxobutyl)urea?
The IUPAC name of 1-(4-iodophenyl)-3-(3-oxobutyl)urea (CID 108895214) is 1-(4-iodophenyl)-3-(3-oxobutyl)urea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(3-oxobutyl)urea?
The canonical SMILES for 1-(4-iodophenyl)-3-(3-oxobutyl)urea is CC(=O)CCNC(=O)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-(3-oxobutyl)urea?
The InChIKey is OTLDHTZBFZEIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O2/c1-8(15)6-7-13-11(16)14-10-4-2-9(12)3-5-10/h2-5H,6-7H2,1H3,(H2,13,14,16).
What are the key properties of 1-(4-iodophenyl)-3-(3-oxobutyl)urea?
1-(4-iodophenyl)-3-(3-oxobutyl)urea has a molecular weight of 332.14 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(3-oxobutyl)urea is sourced from PubChem (CID 108895214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).