1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea

C18H20BrN3O3 — CID 3328343

IUPAC1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrN3O3/c1-12(2)13-8-9-16(15(19)10-13)25-11-17(23)21-22-18(24)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyAFVCWDLEUASXFU-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.80
Rot. Bonds5

About 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea

1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea (PubChem CID 3328343) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
PubChem CID3328343
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C18H20BrN3O3/c1-12(2)13-8-9-16(15(19)10-13)25-11-17(23)21-22-18(24)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyAFVCWDLEUASXFU-UHFFFAOYSA-N
XLogP3.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 3332977
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
2-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 2194297
2-(2,4-dibromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 2788023
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 3329644
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-2-butoxybenzohydrazide
CID 4941268
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
2-(2-bromo-4-propan-2-ylphenoxy)-N-(2-butoxyphenyl)acetamide
CID 19201746
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
CID 3326196
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-ethoxybenzohydrazide
CID 4957576

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea (CID 3328343) is 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea is CC(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)c(Br)c1.
What is the InChIKey of 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea?
The InChIKey is AFVCWDLEUASXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-12(2)13-8-9-16(15(19)10-13)25-11-17(23)21-22-18(24)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea?
1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea has a molecular weight of 406.28 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea is sourced from PubChem (CID 3328343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).