1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine

C19H31ClN4 — CID 111547181

IUPAC1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCC1CCN(Cc2ccccc2Cl)CC1)NC(C)(C)C
InChIInChI=1S/C19H31ClN4/c1-19(2,3)23-18(21-4)22-13-15-9-11-24(12-10-15)14-16-7-5-6-8-17(16)20/h5-8,15H,9-14H2,1-4H3,(H2,21,22,23)
InChIKeyXPPYDYHWZGMHJE-UHFFFAOYSA-N
MW350.94 g/mol
LogP3.52
Rot. Bonds4

About 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine

1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine (PubChem CID 111547181) has the molecular formula C19H31ClN4 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
PubChem CID111547181
Molecular FormulaC19H31ClN4
Molecular Weight350.94 g/mol
Exact Mass350.22
IUPAC Name1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCC1CCN(Cc2ccccc2Cl)CC1)NC(C)(C)C
InChIInChI=1S/C19H31ClN4/c1-19(2,3)23-18(21-4)22-13-15-9-11-24(12-10-15)14-16-7-5-6-8-17(16)20/h5-8,15H,9-14H2,1-4H3,(H2,21,22,23)
InChIKeyXPPYDYHWZGMHJE-UHFFFAOYSA-N
XLogP3.52
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 53.52
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-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine 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

N-tert-butyl-2-[[N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111789602
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789495
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111789670
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967390
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713
1-tert-butyl-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966961
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 111547186
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111789388
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111175277

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine (CID 111547181) is 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine is C/N=C(/NCC1CCN(Cc2ccccc2Cl)CC1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
The InChIKey is XPPYDYHWZGMHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4/c1-19(2,3)23-18(21-4)22-13-15-9-11-24(12-10-15)14-16-7-5-6-8-17(16)20/h5-8,15H,9-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine?
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine has a molecular weight of 350.94 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111547181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).