3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea

C13H18BrClN2O2 — CID 97235531

IUPAC3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
SMILESC[C@@H](O)CCN(C)C(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O2/c1-9(18)5-6-17(2)13(19)16-8-10-3-4-11(14)7-12(10)15/h3-4,7,9,18H,5-6,8H2,1-2H3,(H,16,19)/t9-/m1/s1
InChIKeyOQEUPQCQWSAXQU-SECBINFHSA-N
MW349.66 g/mol
LogP3.01
Rot. Bonds5

About 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea

3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea (PubChem CID 97235531) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
PubChem CID97235531
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
SMILESC[C@@H](O)CCN(C)C(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2O2/c1-9(18)5-6-17(2)13(19)16-8-10-3-4-11(14)7-12(10)15/h3-4,7,9,18H,5-6,8H2,1-2H3,(H,16,19)/t9-/m1/s1
InChIKeyOQEUPQCQWSAXQU-SECBINFHSA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578954
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106
N-[(4-bromo-2-chlorophenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119753670
1-[(4-bromo-2-chlorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110908184
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 103827200
2-[(4-bromo-2-chlorophenyl)methylamino]-N-propylpropanamide
CID 113242861
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125524
N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
CID 171934642
3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 84599997
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea (CID 97235531) is 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea is C[C@@H](O)CCN(C)C(=O)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
The InChIKey is OQEUPQCQWSAXQU-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrClN2O2/c1-9(18)5-6-17(2)13(19)16-8-10-3-4-11(14)7-12(10)15/h3-4,7,9,18H,5-6,8H2,1-2H3,(H,16,19)/t9-/m1/s1.
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea has a molecular weight of 349.66 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-1-methylurea is sourced from PubChem (CID 97235531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).