1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C16H26IN3O — CID 119153551

IUPAC1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CCC1)NC(C)c1cc(C)ccc1OC.I
InChIInChI=1S/C16H25N3O.HI/c1-11-8-9-15(20-4)14(10-11)12(2)18-16(17-3)19-13-6-5-7-13;/h8-10,12-13H,5-7H2,1-4H3,(H2,17,18,19);1H
InChIKeyVPXIQEJGZLOLPC-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.40
Rot. Bonds4

About 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119153551) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119153551
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CCC1)NC(C)c1cc(C)ccc1OC.I
InChIInChI=1S/C16H25N3O.HI/c1-11-8-9-15(20-4)14(10-11)12(2)18-16(17-3)19-13-6-5-7-13;/h8-10,12-13H,5-7H2,1-4H3,(H2,17,18,19);1H
InChIKeyVPXIQEJGZLOLPC-UHFFFAOYSA-N
XLogP3.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346
4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017282
1-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111386410
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111501517
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111985036
3-amino-N-[1-(2-methoxy-5-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 63043593
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
2-(cyclopentylamino)-1-(2-methoxy-5-methylphenyl)propan-1-ol
CID 82313684
1-cyclopentyl-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 42928160
N-[1-(2-methoxy-5-methylphenyl)ethyl]piperidine-4-carboxamide
CID 43703441
(2S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]oxolane-2-carboxamide
CID 35412352

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 119153551) is 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NC1CCC1)NC(C)c1cc(C)ccc1OC.I.
What is the InChIKey of 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VPXIQEJGZLOLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-11-8-9-15(20-4)14(10-11)12(2)18-16(17-3)19-13-6-5-7-13;/h8-10,12-13H,5-7H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119153551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).