2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C18H30IN3O3 — CID 111721868

IUPAC2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ccc(OC)cc1OC1CCCC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-13(12-22-2)21-18(19)20-11-14-8-9-16(23-3)10-17(14)24-15-6-4-5-7-15;/h8-10,13,15H,4-7,11-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyXNRYVUSDMKWZGQ-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.07
Rot. Bonds8

About 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111721868) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111721868
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ccc(OC)cc1OC1CCCC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-13(12-22-2)21-18(19)20-11-14-8-9-16(23-3)10-17(14)24-15-6-4-5-7-15;/h8-10,13,15H,4-7,11-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyXNRYVUSDMKWZGQ-UHFFFAOYSA-N
XLogP3.07
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2,4-dimethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044248
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111721864
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111049994
2-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044494
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111963778
1-(1-methoxypropan-2-yl)-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086938
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989746
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087668
1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047209

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111721868) is 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1ccc(OC)cc1OC1CCCC1.I.
What is the InChIKey of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is XNRYVUSDMKWZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-13(12-22-2)21-18(19)20-11-14-8-9-16(23-3)10-17(14)24-15-6-4-5-7-15;/h8-10,13,15H,4-7,11-12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).