1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea

C18H21BrN2O3 — CID 78874640

IUPAC1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
SMILESCOCCOc1ccc(CNC(=O)Nc2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O3/c1-13-3-6-15(11-17(13)19)21-18(22)20-12-14-4-7-16(8-5-14)24-10-9-23-2/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21,22)
InChIKeySPFOCXAIYWXBQS-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.10
Rot. Bonds7

About 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea

1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea (PubChem CID 78874640) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
PubChem CID78874640
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
SMILESCOCCOc1ccc(CNC(=O)Nc2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O3/c1-13-3-6-15(11-17(13)19)21-18(22)20-12-14-4-7-16(8-5-14)24-10-9-23-2/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21,22)
InChIKeySPFOCXAIYWXBQS-UHFFFAOYSA-N
XLogP4.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
1-(3-bromo-4-methylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973207
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56505658
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
N-[4-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 78870406
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 78874516
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 78892736
2-[4-[(3-bromo-4-methylanilino)methyl]phenoxy]acetamide
CID 63333006
1-[(4-ethoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 108884386
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
N'-(3-bromo-4-methylphenyl)-N-(2-methoxyethyl)oxamide
CID 108984242
1-(3-bromo-4-methylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108989692

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea (CID 78874640) is 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea is COCCOc1ccc(CNC(=O)Nc2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
The InChIKey is SPFOCXAIYWXBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-13-3-6-15(11-17(13)19)21-18(22)20-12-14-4-7-16(8-5-14)24-10-9-23-2/h3-8,11H,9-10,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea?
1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea has a molecular weight of 393.28 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea is sourced from PubChem (CID 78874640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).