1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C19H33IN4O — CID 111416780

IUPAC1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(21-10-13-23-11-6-5-7-12-23)22-15-17-8-9-18(24-3)16(2)14-17;/h8-9,14H,4-7,10-13,15H2,1-3H3,(H2,20,21,22);1H
InChIKeyITIKMPYNWCVUPV-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.16
Rot. Bonds7

About 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111416780) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111416780
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NCCN1CCCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(21-10-13-23-11-6-5-7-12-23)22-15-17-8-9-18(24-3)16(2)14-17;/h8-9,14H,4-7,10-13,15H2,1-3H3,(H2,20,21,22);1H
InChIKeyITIKMPYNWCVUPV-UHFFFAOYSA-N
XLogP3.16
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.16
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

1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416781
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225444
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111833648
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415774
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111415140
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181682
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171207
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111416780) is 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C)c1)NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is ITIKMPYNWCVUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-4-20-19(21-10-13-23-11-6-5-7-12-23)22-15-17-8-9-18(24-3)16(2)14-17;/h8-9,14H,4-7,10-13,15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111416780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).