1-(4-bromophenyl)-3-pentoxyurea

C12H17BrN2O2 — CID 5119118

IUPAC1-(4-bromophenyl)-3-pentoxyurea
SMILESCCCCCONC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-2-3-4-9-17-15-12(16)14-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16)
InChIKeyZLZVVEMROPEIJO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-bromophenyl)-3-pentoxyurea

1-(4-bromophenyl)-3-pentoxyurea (PubChem CID 5119118) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-pentoxyurea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-pentoxyurea
PubChem CID5119118
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-(4-bromophenyl)-3-pentoxyurea
SMILESCCCCCONC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2/c1-2-3-4-9-17-15-12(16)14-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16)
InChIKeyZLZVVEMROPEIJO-UHFFFAOYSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-nonoxyurea
CID 5119350
1-(4-bromophenyl)-3-octoxyurea
CID 4184989
1-pentoxy-3-phenylurea
CID 5118367
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
1-butoxy-3-phenylurea
CID 4061845
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
1-(2-methylphenyl)-3-octoxyurea
CID 18807522
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
octadecyl 4-bromobenzoate
CID 543643
2-amino-N-(4-bromophenyl)hexanamide
CID 60852203
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-pentoxyurea?
The IUPAC name of 1-(4-bromophenyl)-3-pentoxyurea (CID 5119118) is 1-(4-bromophenyl)-3-pentoxyurea.
What is the SMILES notation for 1-(4-bromophenyl)-3-pentoxyurea?
The canonical SMILES for 1-(4-bromophenyl)-3-pentoxyurea is CCCCCONC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-pentoxyurea?
The InChIKey is ZLZVVEMROPEIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-3-4-9-17-15-12(16)14-11-7-5-10(13)6-8-11/h5-8H,2-4,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(4-bromophenyl)-3-pentoxyurea?
1-(4-bromophenyl)-3-pentoxyurea has a molecular weight of 301.18 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-pentoxyurea is sourced from PubChem (CID 5119118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).