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

C22H36N4O — CID 111977980

IUPAC1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccc(C(C)(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C22H36N4O/c1-16(2)20(27)26-13-11-19(12-14-26)25-21(23-6)24-15-17-7-9-18(10-8-17)22(3,4)5/h7-10,16,19H,11-15H2,1-6H3,(H2,23,24,25)
InChIKeyATTPQDUUXLDMSD-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.30
Rot. Bonds4

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

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine (PubChem CID 111977980) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
PubChem CID111977980
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccc(C(C)(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C22H36N4O/c1-16(2)20(27)26-13-11-19(12-14-26)25-21(23-6)24-15-17-7-9-18(10-8-17)22(3,4)5/h7-10,16,19H,11-15H2,1-6H3,(H2,23,24,25)
InChIKeyATTPQDUUXLDMSD-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.30
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'}

Analyze 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)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

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine
CID 111978310
1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978031
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 111977993
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111978291
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111991177
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
4-tert-butyl-N-[3-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 32541124

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine (CID 111977980) is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine is C/N=C(\NCc1ccc(C(C)(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The InChIKey is ATTPQDUUXLDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-16(2)20(27)26-13-11-19(12-14-26)25-21(23-6)24-15-17-7-9-18(10-8-17)22(3,4)5/h7-10,16,19H,11-15H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine has a molecular weight of 372.56 g/mol, XLogP of 3.30, 4 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-methylpropanoyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111977980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).