1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea

C20H25IN2O — CID 3677795

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCc1cccc(I)c1
InChIInChI=1S/C20H25IN2O/c1-13(2)17-9-6-10-18(14(3)4)19(17)23-20(24)22-12-15-7-5-8-16(21)11-15/h5-11,13-14H,12H2,1-4H3,(H2,22,23,24)
InChIKeyDZNQTVKZPUBBQH-UHFFFAOYSA-N
MW436.34 g/mol
LogP5.86
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea (PubChem CID 3677795) has the molecular formula C20H25IN2O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
PubChem CID3677795
Molecular FormulaC20H25IN2O
Molecular Weight436.34 g/mol
Exact Mass436.10
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCc1cccc(I)c1
InChIInChI=1S/C20H25IN2O/c1-13(2)17-9-6-10-18(14(3)4)19(17)23-20(24)22-12-15-7-5-8-16(21)11-15/h5-11,13-14H,12H2,1-4H3,(H2,22,23,24)
InChIKeyDZNQTVKZPUBBQH-UHFFFAOYSA-N
XLogP5.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-iodophenyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 3868878
1-[(3-chloro-4-methylphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3821078
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(2-methyl-6-propan-2-ylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3867265
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
CID 142150395
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103405
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
4-[[4-[[[2,6-di(propan-2-yl)phenyl]carbamoylamino]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 70120007
N-[2,6-di(propan-2-yl)phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9453639
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
N-[2,6-di(propan-2-yl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 49381870

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea (CID 3677795) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCc1cccc(I)c1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea?
The InChIKey is DZNQTVKZPUBBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O/c1-13(2)17-9-6-10-18(14(3)4)19(17)23-20(24)22-12-15-7-5-8-16(21)11-15/h5-11,13-14H,12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea has a molecular weight of 436.34 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea is sourced from PubChem (CID 3677795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).