1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C18H24BrN3O3 — CID 111400345

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C18H24BrN3O3/c1-20-18(21-8-4-9-24-13-15-5-3-10-25-15)22-12-14-6-7-17(23-2)16(19)11-14/h3,5-7,10-11H,4,8-9,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyNTNSNIASNLRDAS-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.32
Rot. Bonds9

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111400345) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111400345
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C18H24BrN3O3/c1-20-18(21-8-4-9-24-13-15-5-3-10-25-15)22-12-14-6-7-17(23-2)16(19)11-14/h3,5-7,10-11H,4,8-9,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyNTNSNIASNLRDAS-UHFFFAOYSA-N
XLogP3.32
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402619
methyl 4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162239
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811
1-[(4-bromothiophen-2-yl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398573
1-[(3-cyanophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398760
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399810
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400114
4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398965
1-[(4-bromo-2-methylphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787101
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111398750

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111400345) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is NTNSNIASNLRDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-20-18(21-8-4-9-24-13-15-5-3-10-25-15)22-12-14-6-7-17(23-2)16(19)11-14/h3,5-7,10-11H,4,8-9,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 410.31 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111400345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).