2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C16H28IN3O — CID 111271274

IUPAC2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCCC/N=C(\NCC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-7-12-18-16(17-6-2)19(3)13-14-8-10-15(20-4)11-9-14;/h8-11H,5-7,12-13H2,1-4H3,(H,17,18);1H
InChIKeyWIDXZPPNMRJMBX-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.51
Rot. Bonds7

About 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111271274) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111271274
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCCC/N=C(\NCC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-7-12-18-16(17-6-2)19(3)13-14-8-10-15(20-4)11-9-14;/h8-11H,5-7,12-13H2,1-4H3,(H,17,18);1H
InChIKeyWIDXZPPNMRJMBX-UHFFFAOYSA-N
XLogP3.51
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111272148
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111271406
N-cyclopropyl-4-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111271659
2-[4-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111271207
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111272718
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111272921
2-[4-(diethylamino)butyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111275360

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111271274) is 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCCC/N=C(\NCC)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is WIDXZPPNMRJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-5-7-12-18-16(17-6-2)19(3)13-14-8-10-15(20-4)11-9-14;/h8-11H,5-7,12-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).