1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea

C17H19BrN2O2 — CID 129038805

IUPAC1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(Br)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H19BrN2O2/c1-11-7-8-16(12(2)9-11)22-10-13-14(18)5-4-6-15(13)20-17(21)19-3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyPSWCGIHJLHIDDL-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.40
Rot. Bonds4

About 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea

1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea (PubChem CID 129038805) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
PubChem CID129038805
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(Br)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H19BrN2O2/c1-11-7-8-16(12(2)9-11)22-10-13-14(18)5-4-6-15(13)20-17(21)19-3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyPSWCGIHJLHIDDL-UHFFFAOYSA-N
XLogP4.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129038787
1-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]-3-methylurea
CID 129039724
1-[3-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126589307
methyl N-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 158986536
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-chlorophenyl]carbamate
CID 129038323
methyl N-[3-bromo-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]carbamate
CID 129038513
1-amino-3-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]urea
CID 144785007
S-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl] N-methylcarbamothioate
CID 122646196
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
O-methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-iodophenyl]carbamothioate
CID 129038550

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea?
The IUPAC name of 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea (CID 129038805) is 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea is CNC(=O)Nc1cccc(Br)c1COc1ccc(C)cc1C.
What is the InChIKey of 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea?
The InChIKey is PSWCGIHJLHIDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-11-7-8-16(12(2)9-11)22-10-13-14(18)5-4-6-15(13)20-17(21)19-3/h4-9H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea?
1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea has a molecular weight of 363.26 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea is sourced from PubChem (CID 129038805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).