2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C22H36N4O3 — CID 111409069

IUPAC2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCOCC1CCCO1
InChIInChI=1S/C22H36N4O3/c1-2-23-22(25-11-6-13-27-17-20-9-5-14-28-20)26-16-18-10-12-24-21(15-18)29-19-7-3-4-8-19/h10,12,15,19-20H,2-9,11,13-14,16-17H2,1H3,(H2,23,25,26)
InChIKeyKZGHUGPAOBOGQY-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.04
Rot. Bonds11

About 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409069) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111409069
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCOCC1CCCO1
InChIInChI=1S/C22H36N4O3/c1-2-23-22(25-11-6-13-27-17-20-9-5-14-28-20)26-16-18-10-12-24-21(15-18)29-19-7-3-4-8-19/h10,12,15,19-20H,2-9,11,13-14,16-17H2,1H3,(H2,23,25,26)
InChIKeyKZGHUGPAOBOGQY-UHFFFAOYSA-N
XLogP3.04
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408373
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408372
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406180
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896449
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896448
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409728
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345484
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408228
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408858

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409069) is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCCOCC1CCCO1.
What is the InChIKey of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is KZGHUGPAOBOGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-2-23-22(25-11-6-13-27-17-20-9-5-14-28-20)26-16-18-10-12-24-21(15-18)29-19-7-3-4-8-19/h10,12,15,19-20H,2-9,11,13-14,16-17H2,1H3,(H2,23,25,26).
What are the key properties of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).