1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C26H32N4O2 — CID 111602601

IUPAC1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C26H32N4O2/c1-3-27-26(29-18-24-19(2)22-12-5-6-13-23(22)32-24)28-17-20-10-9-11-21(16-20)25(31)30-14-7-4-8-15-30/h5-6,9-13,16H,3-4,7-8,14-15,17-18H2,1-2H3,(H2,27,28,29)
InChIKeyVSIROOGAWSEPHK-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.62
Rot. Bonds6

About 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111602601) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111602601
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C26H32N4O2/c1-3-27-26(29-18-24-19(2)22-12-5-6-13-23(22)32-24)28-17-20-10-9-11-21(16-20)25(31)30-14-7-4-8-15-30/h5-6,9-13,16H,3-4,7-8,14-15,17-18H2,1-2H3,(H2,27,28,29)
InChIKeyVSIROOGAWSEPHK-UHFFFAOYSA-N
XLogP4.62
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603211
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111603371
N-ethyl-2-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111603817
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111603062
1-ethyl-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584274
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
2-(dimethylamino)-N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111603182
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602536
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111562698
1-ethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267793
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111250362

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111602601) is 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is VSIROOGAWSEPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-3-27-26(29-18-24-19(2)22-12-5-6-13-23(22)32-24)28-17-20-10-9-11-21(16-20)25(31)30-14-7-4-8-15-30/h5-6,9-13,16H,3-4,7-8,14-15,17-18H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111602601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).