1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C22H33N5O2 — CID 111768409

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C22H33N5O2/c1-23-22(25-10-7-14-28-18-20-8-6-15-29-20)26-17-19-9-11-24-21(16-19)27-12-4-2-3-5-13-27/h6,8-9,11,15-16H,2-5,7,10,12-14,17-18H2,1H3,(H2,23,25,26)
InChIKeyLGFKJEZAXFRQCM-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.33
Rot. Bonds9

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111768409) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111768409
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCc1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C22H33N5O2/c1-23-22(25-10-7-14-28-18-20-8-6-15-29-20)26-17-19-9-11-24-21(16-19)27-12-4-2-3-5-13-27/h6,8-9,11,15-16H,2-5,7,10,12-14,17-18H2,1H3,(H2,23,25,26)
InChIKeyLGFKJEZAXFRQCM-UHFFFAOYSA-N
XLogP3.33
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.33
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'}

Analyze 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111225128
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111400439
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111399533
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111627566
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111575715
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111400058
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399179
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111399811

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111768409) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCc1ccnc(N2CCCCCC2)c1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is LGFKJEZAXFRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-23-22(25-10-7-14-28-18-20-8-6-15-29-20)26-17-19-9-11-24-21(16-19)27-12-4-2-3-5-13-27/h6,8-9,11,15-16H,2-5,7,10,12-14,17-18H2,1H3,(H2,23,25,26).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 399.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111768409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).