1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C20H34IN3O3 — CID 111564043

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-25-14-8-13-22-20(21-2)23-15-16-9-7-12-18(24-3)19(16)26-17-10-5-6-11-17;/h7,9,12,17H,4-6,8,10-11,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyDSSDZNZKBOBIQT-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.73
Rot. Bonds10

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111564043) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111564043
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-25-14-8-13-22-20(21-2)23-15-16-9-7-12-18(24-3)19(16)26-17-10-5-6-11-17;/h7,9,12,17H,4-6,8,10-11,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyDSSDZNZKBOBIQT-UHFFFAOYSA-N
XLogP3.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111564784
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111564816
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111564397
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111564293
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111564726
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111564043) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1cccc(OC)c1OC1CCCC1.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is DSSDZNZKBOBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-4-25-14-8-13-22-20(21-2)23-15-16-9-7-12-18(24-3)19(16)26-17-10-5-6-11-17;/h7,9,12,17H,4-6,8,10-11,13-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111564043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).