1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine

C22H36N4 — CID 111978310

IUPAC1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine
SMILESC=C(C)CN1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H36N4/c1-17(2)16-26-13-11-20(12-14-26)25-21(23-6)24-15-18-7-9-19(10-8-18)22(3,4)5/h7-10,20H,1,11-16H2,2-6H3,(H2,23,24,25)
InChIKeyCKLBZLBKCLRDJH-UHFFFAOYSA-N
MW356.56 g/mol
LogP3.69
Rot. Bonds5

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

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine (PubChem CID 111978310) has the molecular formula C22H36N4 and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine
PubChem CID111978310
Molecular FormulaC22H36N4
Molecular Weight356.56 g/mol
Exact Mass356.29
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine
SMILESC=C(C)CN1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H36N4/c1-17(2)16-26-13-11-20(12-14-26)25-21(23-6)24-15-18-7-9-19(10-8-18)22(3,4)5/h7-10,20H,1,11-16H2,2-6H3,(H2,23,24,25)
InChIKeyCKLBZLBKCLRDJH-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine 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-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111978291
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977980
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 111977993
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978061
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
N-butan-2-yl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide
CID 111017901
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111019701
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine (CID 111978310) is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine is C=C(C)CN1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine?
The InChIKey is CKLBZLBKCLRDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4/c1-17(2)16-26-13-11-20(12-14-26)25-21(23-6)24-15-18-7-9-19(10-8-18)22(3,4)5/h7-10,20H,1,11-16H2,2-6H3,(H2,23,24,25).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine?
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine has a molecular weight of 356.56 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 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111978310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).