1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C14H21BrN2O2 — CID 111454370

IUPAC1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(NC(=O)NC(C)C(C)CO)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-9(8-18)10(2)16-14(19)17-11(3)12-5-4-6-13(15)7-12/h4-7,9-11,18H,8H2,1-3H3,(H2,16,17,19)
InChIKeyIMLIDIUNCNJRPV-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.83
Rot. Bonds5

About 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111454370) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111454370
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(NC(=O)NC(C)C(C)CO)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-9(8-18)10(2)16-14(19)17-11(3)12-5-4-6-13(15)7-12/h4-7,9-11,18H,8H2,1-3H3,(H2,16,17,19)
InChIKeyIMLIDIUNCNJRPV-UHFFFAOYSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-3-methylbutan-2-yl)-3-(1-naphthalen-2-ylethyl)urea
CID 111453999
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
3-[1-(3-bromophenyl)propylamino]-2-methylbutan-1-ol
CID 113262006
1-[(1R)-1-(3-bromophenyl)ethyl]-3-(2,6-difluorophenyl)urea
CID 51944481
1-[1-(3-bromophenyl)ethyl]-3-[1-(furan-2-yl)propan-2-yl]urea
CID 55629678
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111454370) is 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(NC(=O)NC(C)C(C)CO)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is IMLIDIUNCNJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(8-18)10(2)16-14(19)17-11(3)12-5-4-6-13(15)7-12/h4-7,9-11,18H,8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 329.24 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111454370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).