1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C19H21BrN2O3 — CID 108908706

IUPAC1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)N/C=C/c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C19H21BrN2O3/c1-24-17-8-5-15(13-18(17)25-2)10-12-22-19(23)21-11-9-14-3-6-16(20)7-4-14/h3-9,11,13H,10,12H2,1-2H3,(H2,21,22,23)/b11-9+
InChIKeySIURBIZGMMABKY-PKNBQFBNSA-N
MW405.29 g/mol
LogP3.98
Rot. Bonds7

About 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 108908706) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID108908706
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)N/C=C/c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C19H21BrN2O3/c1-24-17-8-5-15(13-18(17)25-2)10-12-22-19(23)21-11-9-14-3-6-16(20)7-4-14/h3-9,11,13H,10,12H2,1-2H3,(H2,21,22,23)/b11-9+
InChIKeySIURBIZGMMABKY-PKNBQFBNSA-N
XLogP3.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108908999
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904241
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-[(E)-2-cyclopropylethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108915719
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(4-bromoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 40684742
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
1-(3-bromo-4-methylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108989692
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 108908706) is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)N/C=C/c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is SIURBIZGMMABKY-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-24-17-8-5-15(13-18(17)25-2)10-12-22-19(23)21-11-9-14-3-6-16(20)7-4-14/h3-9,11,13H,10,12H2,1-2H3,(H2,21,22,23)/b11-9+.
What are the key properties of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 405.29 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 108908706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).