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

C17H25BrClN3O2 — CID 108882335

IUPAC3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)NCCCOc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN3O2/c1-21-9-6-14(7-10-21)22(2)17(23)20-8-3-11-24-16-5-4-13(18)12-15(16)19/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,23)
InChIKeySUFIQDVRDDBGTP-UHFFFAOYSA-N
MW418.76 g/mol
LogP3.61
Rot. Bonds6

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

3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 108882335) has the molecular formula C17H25BrClN3O2 and a molecular weight of 418.76 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID108882335
Molecular FormulaC17H25BrClN3O2
Molecular Weight418.76 g/mol
Exact Mass417.08
IUPAC Name3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(C)C(=O)NCCCOc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN3O2/c1-21-9-6-14(7-10-21)22(2)17(23)20-8-3-11-24-16-5-4-13(18)12-15(16)19/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,23)
InChIKeySUFIQDVRDDBGTP-UHFFFAOYSA-N
XLogP3.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylpiperidine-1-carboxamide
CID 108882317
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-(4-hydroxyphenyl)-1-methylurea
CID 108882493
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108882634
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
2-(2,4-dichlorophenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 110830692
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
CID 108882491
4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108882635
N-[3-(4-bromo-2-chlorophenoxy)propyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108882573
5-[(4-bromo-2-chlorophenoxy)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19463799
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 108882335) is 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(C)C(=O)NCCCOc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is SUFIQDVRDDBGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClN3O2/c1-21-9-6-14(7-10-21)22(2)17(23)20-8-3-11-24-16-5-4-13(18)12-15(16)19/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,23).
What are the key properties of 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 418.76 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 108882335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).