1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine

C21H34N4O2 — CID 111984317

IUPAC1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C21H34N4O2/c1-4-17(5-2)20(27)25-13-11-18(12-14-25)24-21(22-6-3)23-15-16-7-9-19(26)10-8-16/h7-10,17-18,26H,4-6,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyXGRHDWMAAVGKEE-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.87
Rot. Bonds7

About 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine

1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine (PubChem CID 111984317) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine
PubChem CID111984317
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)cc1)NC1CCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C21H34N4O2/c1-4-17(5-2)20(27)25-13-11-18(12-14-25)24-21(22-6-3)23-15-16-7-9-19(26)10-8-16/h7-10,17-18,26H,4-6,11-15H2,1-3H3,(H2,22,23,24)
InChIKeyXGRHDWMAAVGKEE-UHFFFAOYSA-N
XLogP2.87
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984266
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992296
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111985082
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 111984399
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine (CID 111984317) is 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)cc1)NC1CCN(C(=O)C(CC)CC)CC1.
What is the InChIKey of 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine?
The InChIKey is XGRHDWMAAVGKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-17(5-2)20(27)25-13-11-18(12-14-25)24-21(22-6-3)23-15-16-7-9-19(26)10-8-16/h7-10,17-18,26H,4-6,11-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine?
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine has a molecular weight of 374.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 111984317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).