1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C17H27BrN2O — CID 108902376

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-6-8-14(18)9-7-13/h6-9H,10-12H2,1-5H3,(H2,19,20,21)
InChIKeyJKWOLYBVAVDZBB-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.51
Rot. Bonds5

About 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108902376) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108902376
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-6-8-14(18)9-7-13/h6-9H,10-12H2,1-5H3,(H2,19,20,21)
InChIKeyJKWOLYBVAVDZBB-UHFFFAOYSA-N
XLogP4.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
1-[2-(3-methoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108900991
1-[2-(2-methylphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108899727
1-[2-(4-bromophenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910473
1-[2-(4-bromophenyl)ethyl]-3-ethenylurea
CID 108909361
1-[(4-fluorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108867688
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea
CID 108894589
1-[2-(4-bromophenyl)ethyl]-3-cyclopentylurea
CID 110775638
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093
1-[2-(4-bromophenyl)ethyl]-3-(6-methyl-2-pyridinyl)urea
CID 108902373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108902376) is 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is JKWOLYBVAVDZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-6-8-14(18)9-7-13/h6-9H,10-12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 355.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108902376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).