1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

C23H32N4O3 — CID 111213717

IUPAC1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1ccc(OC2CCCC2)nc1
InChIInChI=1S/C23H32N4O3/c1-24-23(25-13-12-17-8-10-20(28-2)21(14-17)29-3)27-16-18-9-11-22(26-15-18)30-19-6-4-5-7-19/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H2,24,25,27)
InChIKeyZJQIFQHADKJZKF-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.33
Rot. Bonds9

About 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111213717) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111213717
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1ccc(OC2CCCC2)nc1
InChIInChI=1S/C23H32N4O3/c1-24-23(25-13-12-17-8-10-20(28-2)21(14-17)29-3)27-16-18-9-11-22(26-15-18)30-19-6-4-5-7-19/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H2,24,25,27)
InChIKeyZJQIFQHADKJZKF-UHFFFAOYSA-N
XLogP3.33
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.33
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'}

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Related Compounds

1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614773
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354416
1-[(2-cyclobutyloxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111625818
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628868
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111532153
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415686
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607886
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171340
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214091

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 111213717) is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1ccc(OC2CCCC2)nc1.
What is the InChIKey of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is ZJQIFQHADKJZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-24-23(25-13-12-17-8-10-20(28-2)21(14-17)29-3)27-16-18-9-11-22(26-15-18)30-19-6-4-5-7-19/h8-11,14-15,19H,4-7,12-13,16H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 412.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111213717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).