1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea

C16H17BrClN3O2 — CID 108882569

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
SMILESCc1cccnc1NC(=O)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C16H17BrClN3O2/c1-11-4-2-7-19-15(11)21-16(22)20-8-3-9-23-14-6-5-12(17)10-13(14)18/h2,4-7,10H,3,8-9H2,1H3,(H2,19,20,21,22)
InChIKeyKSVMHEQPBGSREF-UHFFFAOYSA-N
MW398.69 g/mol
LogP4.40
Rot. Bonds6

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea (PubChem CID 108882569) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
PubChem CID108882569
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea
SMILESCc1cccnc1NC(=O)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C16H17BrClN3O2/c1-11-4-2-7-19-15(11)21-16(22)20-8-3-9-23-14-6-5-12(17)10-13(14)18/h2,4-7,10H,3,8-9H2,1H3,(H2,19,20,21,22)
InChIKeyKSVMHEQPBGSREF-UHFFFAOYSA-N
XLogP4.40
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
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-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-pyridinyl)acetamide
CID 17173876
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-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
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-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108882485

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea (CID 108882569) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea is Cc1cccnc1NC(=O)NCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea?
The InChIKey is KSVMHEQPBGSREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c1-11-4-2-7-19-15(11)21-16(22)20-8-3-9-23-14-6-5-12(17)10-13(14)18/h2,4-7,10H,3,8-9H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-methyl-2-pyridinyl)urea has a molecular weight of 398.69 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 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-(3-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108882569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).