1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C22H32N4O3 — CID 111399179

IUPAC1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(OC2CCCCC2)nc1
InChIInChI=1S/C22H32N4O3/c1-23-22(24-12-6-13-27-17-20-9-5-14-28-20)26-16-18-10-11-21(25-15-18)29-19-7-3-2-4-8-19/h5,9-11,14-15,19H,2-4,6-8,12-13,16-17H2,1H3,(H2,23,24,26)
InChIKeyQIDAQKYIHGORTL-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.66
Rot. Bonds10

About 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111399179) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111399179
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccc(OC2CCCCC2)nc1
InChIInChI=1S/C22H32N4O3/c1-23-22(24-12-6-13-27-17-20-9-5-14-28-20)26-16-18-10-11-21(25-15-18)29-19-7-3-2-4-8-19/h5,9-11,14-15,19H,2-4,6-8,12-13,16-17H2,1H3,(H2,23,24,26)
InChIKeyQIDAQKYIHGORTL-UHFFFAOYSA-N
XLogP3.66
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.66
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-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354416
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644469
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647920
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628868
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647919
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111768409
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904706
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839915
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415686
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280177
4-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398965

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111399179) is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCc1ccc(OC2CCCCC2)nc1.
What is the InChIKey of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is QIDAQKYIHGORTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-23-22(24-12-6-13-27-17-20-9-5-14-28-20)26-16-18-10-11-21(25-15-18)29-19-7-3-2-4-8-19/h5,9-11,14-15,19H,2-4,6-8,12-13,16-17H2,1H3,(H2,23,24,26).
What are the key properties of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 400.52 g/mol, XLogP of 3.66, 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]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111399179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).