1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine

C22H32N4O3 — CID 111795394

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H32N4O3/c1-3-23-22(24-15-17-14-18(28-2)9-10-20(17)27)25-16-19(21-8-7-13-29-21)26-11-5-4-6-12-26/h7-10,13-14,19,27H,3-6,11-12,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyLCVKKISKXZLECX-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.28
Rot. Bonds8

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine (PubChem CID 111795394) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
PubChem CID111795394
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H32N4O3/c1-3-23-22(24-15-17-14-18(28-2)9-10-20(17)27)25-16-19(21-8-7-13-29-21)26-11-5-4-6-12-26/h7-10,13-14,19,27H,3-6,11-12,15-16H2,1-2H3,(H2,23,24,25)
InChIKeyLCVKKISKXZLECX-UHFFFAOYSA-N
XLogP3.28
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111304516
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111007413
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111580790
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111007016
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111007569
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111795292
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111008875
methyl 5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111304695

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine (CID 111795394) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)ccc1O)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
The InChIKey is LCVKKISKXZLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-23-22(24-15-17-14-18(28-2)9-10-20(17)27)25-16-19(21-8-7-13-29-21)26-11-5-4-6-12-26/h7-10,13-14,19,27H,3-6,11-12,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine has a molecular weight of 400.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111795394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).