1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea

C14H21BrN2O2 — CID 3781568

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
SMILESCCCCNC(=O)NCCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-3-4-8-16-14(18)17-9-7-11-5-6-13(19-2)12(15)10-11/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18)
InChIKeyCGTPWHDTUTWXBU-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.10
Rot. Bonds7

About 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea (PubChem CID 3781568) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
PubChem CID3781568
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
SMILESCCCCNC(=O)NCCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-3-4-8-16-14(18)17-9-7-11-5-6-13(19-2)12(15)10-11/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18)
InChIKeyCGTPWHDTUTWXBU-UHFFFAOYSA-N
XLogP3.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3669367
1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891565
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
CID 54881405
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 11717373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea (CID 3781568) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea is CCCCNC(=O)NCCc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea?
The InChIKey is CGTPWHDTUTWXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-4-8-16-14(18)17-9-7-11-5-6-13(19-2)12(15)10-11/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea has a molecular weight of 329.24 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea is sourced from PubChem (CID 3781568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).