2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C16H25BrIN3O2 — CID 111961714

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC1CC1C.I
InChIInChI=1S/C16H24BrN3O2.HI/c1-5-18-16(20-13-6-10(13)2)19-9-11-7-12(17)15(22-4)14(8-11)21-3;/h7-8,10,13H,5-6,9H2,1-4H3,(H2,18,19,20);1H
InChIKeyPPZMKQHIHPHEBY-UHFFFAOYSA-N
MW498.20 g/mol
LogP3.55
Rot. Bonds6

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111961714) has the molecular formula C16H25BrIN3O2 and a molecular weight of 498.20 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111961714
Molecular FormulaC16H25BrIN3O2
Molecular Weight498.20 g/mol
Exact Mass497.02
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC1CC1C.I
InChIInChI=1S/C16H24BrN3O2.HI/c1-5-18-16(20-13-6-10(13)2)19-9-11-7-12(17)15(22-4)14(8-11)21-3;/h7-8,10,13H,5-6,9H2,1-4H3,(H2,18,19,20);1H
InChIKeyPPZMKQHIHPHEBY-UHFFFAOYSA-N
XLogP3.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963318
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963271
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944526
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962176
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960974

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111961714) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NC1CC1C.I.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is PPZMKQHIHPHEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2.HI/c1-5-18-16(20-13-6-10(13)2)19-9-11-7-12(17)15(22-4)14(8-11)21-3;/h7-8,10,13H,5-6,9H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 498.20 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111961714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).