2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C19H33IN4O — CID 111317455

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H32N4O.HI/c1-15(2)23-12-9-17(10-13-23)22-19(20-4)21-11-14-24-18-7-5-16(3)6-8-18;/h5-8,15,17H,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBVYHIEUZQJJJJW-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.03
Rot. Bonds6

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317455) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317455
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H32N4O.HI/c1-15(2)23-12-9-17(10-13-23)22-19(20-4)21-11-14-24-18-7-5-16(3)6-8-18;/h5-8,15,17H,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyBVYHIEUZQJJJJW-UHFFFAOYSA-N
XLogP3.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094
1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795623
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318488
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795725
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795722
1-[2-(2-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765558
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017602
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316748

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317455) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is BVYHIEUZQJJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-15(2)23-12-9-17(10-13-23)22-19(20-4)21-11-14-24-18-7-5-16(3)6-8-18;/h5-8,15,17H,9-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).