1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea

C14H20BrClN2O3 — CID 108882472

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H20BrClN2O3/c1-2-11(9-19)18-14(20)17-6-3-7-21-13-5-4-10(15)8-12(13)16/h4-5,8,11,19H,2-3,6-7,9H2,1H3,(H2,17,18,20)
InChIKeyGXCYFVJBAZMLHX-UHFFFAOYSA-N
MW379.68 g/mol
LogP2.94
Rot. Bonds8

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 108882472) has the molecular formula C14H20BrClN2O3 and a molecular weight of 379.68 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID108882472
Molecular FormulaC14H20BrClN2O3
Molecular Weight379.68 g/mol
Exact Mass378.03
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H20BrClN2O3/c1-2-11(9-19)18-14(20)17-6-3-7-21-13-5-4-10(15)8-12(13)16/h4-5,8,11,19H,2-3,6-7,9H2,1H3,(H2,17,18,20)
InChIKeyGXCYFVJBAZMLHX-UHFFFAOYSA-N
XLogP2.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.94
H-Bond Donors ≤ 53
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-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108883517
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108882550
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
CID 108882522
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108882363
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
CID 75816995
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea (CID 108882472) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is GXCYFVJBAZMLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O3/c1-2-11(9-19)18-14(20)17-6-3-7-21-13-5-4-10(15)8-12(13)16/h4-5,8,11,19H,2-3,6-7,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 379.68 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 108882472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).