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

C21H34N4O3 — CID 111647150

IUPAC1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1cccnc1OC1CCCC1
InChIInChI=1S/C21H34N4O3/c1-22-21(24-11-5-12-26-15-17-9-13-27-16-17)25-14-18-6-4-10-23-20(18)28-19-7-2-3-8-19/h4,6,10,17,19H,2-3,5,7-9,11-16H2,1H3,(H2,22,24,25)
InChIKeyMDJMBPIZTKJJQR-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.51
Rot. Bonds10

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

1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111647150) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111647150
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1cccnc1OC1CCCC1
InChIInChI=1S/C21H34N4O3/c1-22-21(24-11-5-12-26-15-17-9-13-27-16-17)25-14-18-6-4-10-23-20(18)28-19-7-2-3-8-19/h4,6,10,17,19H,2-3,5,7-9,11-16H2,1H3,(H2,22,24,25)
InChIKeyMDJMBPIZTKJJQR-UHFFFAOYSA-N
XLogP2.51
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.51
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-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646655
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223273
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646718
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946109
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647152
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111644556
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647920
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647919
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111392119
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869742
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648324

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111647150) is 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCc1cccnc1OC1CCCC1.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is MDJMBPIZTKJJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-22-21(24-11-5-12-26-15-17-9-13-27-16-17)25-14-18-6-4-10-23-20(18)28-19-7-2-3-8-19/h4,6,10,17,19H,2-3,5,7-9,11-16H2,1H3,(H2,22,24,25).
What are the key properties of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 390.53 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111647150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).