1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

C17H19BrN2O4 — CID 108866786

IUPAC1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C17H19BrN2O4/c1-22-14-8-13(9-15(23-2)16(14)24-3)20-17(21)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyDYCFAPSFUWBMQN-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.80
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 108866786) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID108866786
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C17H19BrN2O4/c1-22-14-8-13(9-15(23-2)16(14)24-3)20-17(21)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyDYCFAPSFUWBMQN-UHFFFAOYSA-N
XLogP3.80
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790
1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3547094
1-(3-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3774763
1-[(4-methoxyphenyl)methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869673
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784
1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 53089926
1-(5-bromonaphthalen-2-yl)-3-[(4-methoxyphenyl)methyl]urea
CID 146022095
1-[[6-(furan-2-yl)-3-pyridinyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 91625574
1-[[6-(furan-3-yl)-3-pyridinyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121196851
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23966213

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 108866786) is 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is DYCFAPSFUWBMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-22-14-8-13(9-15(23-2)16(14)24-3)20-17(21)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 395.25 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 108866786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).