1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea

C14H21BrN2O — CID 108888425

IUPAC1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCCc1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-3-13(4-2)17-14(18)16-9-8-11-6-5-7-12(15)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyJLRPUAXXPXKHPG-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.48
Rot. Bonds6

About 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea

1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea (PubChem CID 108888425) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
PubChem CID108888425
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCCc1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-3-13(4-2)17-14(18)16-9-8-11-6-5-7-12(15)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyJLRPUAXXPXKHPG-UHFFFAOYSA-N
XLogP3.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-[1-(4-ethylphenyl)ethyl]urea
CID 108901615
(2R,3S)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 88903963
(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 44633280
N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186719
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxypropanamide
CID 115180792
1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911589
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea (CID 108888425) is 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)NCCc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea?
The InChIKey is JLRPUAXXPXKHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-13(4-2)17-14(18)16-9-8-11-6-5-7-12(15)10-11/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea?
1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea has a molecular weight of 313.24 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea is sourced from PubChem (CID 108888425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).