1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C22H36N4O3 — CID 111647920

IUPAC1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(OC2CCCCC2)nc1
InChIInChI=1S/C22H36N4O3/c1-23-22(24-11-5-12-27-16-19-10-13-28-17-19)26-15-18-8-9-21(25-14-18)29-20-6-3-2-4-7-20/h8-9,14,19-20H,2-7,10-13,15-17H2,1H3,(H2,23,24,26)
InChIKeyPFSQZLHVBPTMNM-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.90
Rot. Bonds10

About 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111647920) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111647920
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(OC2CCCCC2)nc1
InChIInChI=1S/C22H36N4O3/c1-23-22(24-11-5-12-27-16-19-10-13-28-17-19)26-15-18-8-9-21(25-14-18)29-20-6-3-2-4-7-20/h8-9,14,19-20H,2-7,10-13,15-17H2,1H3,(H2,23,24,26)
InChIKeyPFSQZLHVBPTMNM-UHFFFAOYSA-N
XLogP2.90
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.90
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-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647919
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644469
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647152
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646398
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646959
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642030
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399179
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647150
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628868
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111642958
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111647920) is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCc1ccc(OC2CCCCC2)nc1.
What is the InChIKey of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is PFSQZLHVBPTMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-23-22(24-11-5-12-27-16-19-10-13-28-17-19)26-15-18-8-9-21(25-14-18)29-20-6-3-2-4-7-20/h8-9,14,19-20H,2-7,10-13,15-17H2,1H3,(H2,23,24,26).
What are the key properties of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111647920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).