1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea

C13H16ClIN2O2 — CID 136520804

IUPAC1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea
SMILESO=C(Nc1cc(I)ccc1Cl)NC1CCCOCC1
InChIInChI=1S/C13H16ClIN2O2/c14-11-4-3-9(15)8-12(11)17-13(18)16-10-2-1-6-19-7-5-10/h3-4,8,10H,1-2,5-7H2,(H2,16,17,18)
InChIKeyFNSDWBOOUXISEC-UHFFFAOYSA-N
MW394.64 g/mol
LogP3.64
Rot. Bonds2

About 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea

1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea (PubChem CID 136520804) has the molecular formula C13H16ClIN2O2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea
PubChem CID136520804
Molecular FormulaC13H16ClIN2O2
Molecular Weight394.64 g/mol
Exact Mass393.99
IUPAC Name1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea
SMILESO=C(Nc1cc(I)ccc1Cl)NC1CCCOCC1
InChIInChI=1S/C13H16ClIN2O2/c14-11-4-3-9(15)8-12(11)17-13(18)16-10-2-1-6-19-7-5-10/h3-4,8,10H,1-2,5-7H2,(H2,16,17,18)
InChIKeyFNSDWBOOUXISEC-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.64
LogP ≤ 53.64
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

1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
N-(2-chloro-5-iodophenyl)-3-(oxolan-2-yl)propanamide
CID 113255393
1-cyclohexyl-3-(2-fluoro-4-iodophenyl)urea
CID 1379880
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 82811187
1-(2-chloro-3-methoxyphenyl)-3-(oxan-4-yl)urea
CID 72902026
N-(2,5-dichlorophenyl)oxepan-4-amine
CID 65076765
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256
1-(2-chloro-5-methylphenyl)-3-[(3S)-piperidin-3-yl]urea
CID 128753184
1-(5-bromo-2-chlorophenyl)-3-(4-hydroxycyclohexyl)urea
CID 56824183
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea?
The IUPAC name of 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea (CID 136520804) is 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea.
What is the SMILES notation for 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea?
The canonical SMILES for 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea is O=C(Nc1cc(I)ccc1Cl)NC1CCCOCC1.
What is the InChIKey of 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea?
The InChIKey is FNSDWBOOUXISEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O2/c14-11-4-3-9(15)8-12(11)17-13(18)16-10-2-1-6-19-7-5-10/h3-4,8,10H,1-2,5-7H2,(H2,16,17,18).
What are the key properties of 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea?
1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea has a molecular weight of 394.64 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea is sourced from PubChem (CID 136520804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).