1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C18H29BrN4O — CID 111018125

IUPAC1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H29BrN4O/c1-3-11-23-12-8-16(9-13-23)22-18(20-2)21-10-14-24-17-6-4-15(19)5-7-17/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyPKEABLZQRARMNL-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.87
Rot. Bonds7

About 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018125) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018125
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H29BrN4O/c1-3-11-23-12-8-16(9-13-23)22-18(20-2)21-10-14-24-17-6-4-15(19)5-7-17/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22)
InChIKeyPKEABLZQRARMNL-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111834531
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017198
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019565
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017070
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-cyclopentyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110991331
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019441
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017837
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111018125) is 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is PKEABLZQRARMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-3-11-23-12-8-16(9-13-23)22-18(20-2)21-10-14-24-17-6-4-15(19)5-7-17/h4-7,16H,3,8-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 397.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).