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

C21H37IN4O — CID 111774887

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-16(2)25-14-11-19(12-15-25)24-21(22-4)23-13-10-17(3)18-6-8-20(26-5)9-7-18;/h6-9,16-17,19H,10-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyPUWNVVNZMCGBFR-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.84
Rot. Bonds7

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

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111774887) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111774887
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-16(2)25-14-11-19(12-15-25)24-21(22-4)23-13-10-17(3)18-6-8-20(26-5)9-7-18;/h6-9,16-17,19H,10-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyPUWNVVNZMCGBFR-UHFFFAOYSA-N
XLogP3.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.84
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-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795722
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
N-cyclopropyl-4-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111640974
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111641494
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795725
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318084
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111774887) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCCC(C)c1ccc(OC)cc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is PUWNVVNZMCGBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-16(2)25-14-11-19(12-15-25)24-21(22-4)23-13-10-17(3)18-6-8-20(26-5)9-7-18;/h6-9,16-17,19H,10-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111774887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).