2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine

C23H38N4O — CID 111977982

IUPAC2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C23H38N4O/c1-7-24-22(25-16-18-8-10-19(11-9-18)23(4,5)6)26-20-12-14-27(15-13-20)21(28)17(2)3/h8-11,17,20H,7,12-16H2,1-6H3,(H2,24,25,26)
InChIKeyLXJBHWURVUERDK-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.69
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine (PubChem CID 111977982) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
PubChem CID111977982
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C23H38N4O/c1-7-24-22(25-16-18-8-10-19(11-9-18)23(4,5)6)26-20-12-14-27(15-13-20)21(28)17(2)3/h8-11,17,20H,7,12-16H2,1-6H3,(H2,24,25,26)
InChIKeyLXJBHWURVUERDK-UHFFFAOYSA-N
XLogP3.69
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropyl-3-ethylguanidine
CID 110989487
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111984317
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977980
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161
N-[2-[[ethylamino-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111992645
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111991777
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992624
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111978397
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039212
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111992643

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine (CID 111977982) is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine is CCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The InChIKey is LXJBHWURVUERDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-7-24-22(25-16-18-8-10-19(11-9-18)23(4,5)6)26-20-12-14-27(15-13-20)21(28)17(2)3/h8-11,17,20H,7,12-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111977982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).