1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C22H31IN4O3 — CID 111564256

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)nc1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-23-22(25-14-16-11-12-20(28-3)24-13-16)26-15-17-7-6-10-19(27-2)21(17)29-18-8-4-5-9-18;/h6-7,10-13,18H,4-5,8-9,14-15H2,1-3H3,(H2,23,25,26);1H
InChIKeyMHZPHYSGSKDGMX-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.90
Rot. Bonds8

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111564256) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111564256
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)nc1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C22H30N4O3.HI/c1-23-22(25-14-16-11-12-20(28-3)24-13-16)26-15-17-7-6-10-19(27-2)21(17)29-18-8-4-5-9-18;/h6-7,10-13,18H,4-5,8-9,14-15H2,1-3H3,(H2,23,25,26);1H
InChIKeyMHZPHYSGSKDGMX-UHFFFAOYSA-N
XLogP3.90
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111564647
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111564640
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564746
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111564302
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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564535
1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111564551
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111564365

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111564256) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)nc1)NCc1cccc(OC)c1OC1CCCC1.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MHZPHYSGSKDGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-23-22(25-14-16-11-12-20(28-3)24-13-16)26-15-17-7-6-10-19(27-2)21(17)29-18-8-4-5-9-18;/h6-7,10-13,18H,4-5,8-9,14-15H2,1-3H3,(H2,23,25,26);1H.
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111564256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).