2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C21H36IN3O3 — CID 111605466

IUPAC2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)NCC(C)(C)OC.I
InChIInChI=1S/C21H35N3O3.HI/c1-6-22-20(24-15-21(2,3)26-5)23-14-16-11-12-18(25-4)19(13-16)27-17-9-7-8-10-17;/h11-13,17H,6-10,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyDPNGYSHTBDBKTL-UHFFFAOYSA-N
MW505.44 g/mol
LogP4.11
Rot. Bonds9

About 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111605466) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111605466
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)NCC(C)(C)OC.I
InChIInChI=1S/C21H35N3O3.HI/c1-6-22-20(24-15-21(2,3)26-5)23-14-16-11-12-18(25-4)19(13-16)27-17-9-7-8-10-17;/h11-13,17H,6-10,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyDPNGYSHTBDBKTL-UHFFFAOYSA-N
XLogP4.11
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 54.11
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-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942228
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658913
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111607753
2-[[N'-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365596
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915415
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836087
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014353
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-cyclohexyl-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110957005
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111605466) is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC2CCCC2)c1)NCC(C)(C)OC.I.
What is the InChIKey of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is DPNGYSHTBDBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-6-22-20(24-15-21(2,3)26-5)23-14-16-11-12-18(25-4)19(13-16)27-17-9-7-8-10-17;/h11-13,17H,6-10,14-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111605466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).