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

C22H30N4O3 — CID 111201134

IUPAC1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC2CCCC2)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N4O3/c1-23-22(25-13-16-8-10-19(27-2)20(12-16)28-3)26-15-17-9-11-21(24-14-17)29-18-6-4-5-7-18/h8-12,14,18H,4-7,13,15H2,1-3H3,(H2,23,25,26)
InChIKeyUYMBISZUDSURFU-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.29
Rot. Bonds8

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

1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111201134) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111201134
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(OC2CCCC2)nc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N4O3/c1-23-22(25-13-16-8-10-19(27-2)20(12-16)28-3)26-15-17-9-11-21(24-14-17)29-18-6-4-5-7-18/h8-12,14,18H,4-7,13,15H2,1-3H3,(H2,23,25,26)
InChIKeyUYMBISZUDSURFU-UHFFFAOYSA-N
XLogP3.29
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.29
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111213717
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111202880
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607886
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111202879
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111625982
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564256
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376084
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625981
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982611

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111201134) is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(OC2CCCC2)nc1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is UYMBISZUDSURFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-22(25-13-16-8-10-19(27-2)20(12-16)28-3)26-15-17-9-11-21(24-14-17)29-18-6-4-5-7-18/h8-12,14,18H,4-7,13,15H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 398.51 g/mol, XLogP of 3.29, 8 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-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111201134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).