2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine

C21H36N4 — CID 111017763

IUPAC2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC(C)(C)c2cccc(C)c2)CC1
InChIInChI=1S/C21H36N4/c1-6-12-25-13-10-19(11-14-25)24-20(22-5)23-16-21(3,4)18-9-7-8-17(2)15-18/h7-9,15,19H,6,10-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyIOYHENWYZRSXLP-UHFFFAOYSA-N
MW344.55 g/mol
LogP3.31
Rot. Bonds6

About 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111017763) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111017763
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC(C)(C)c2cccc(C)c2)CC1
InChIInChI=1S/C21H36N4/c1-6-12-25-13-10-19(11-14-25)24-20(22-5)23-16-21(3,4)18-9-7-8-17(2)15-18/h7-9,15,19H,6,10-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyIOYHENWYZRSXLP-UHFFFAOYSA-N
XLogP3.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.31
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

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791664
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111088109
ethyl 4-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795918
ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329444
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-cyclopropyl-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 110933882
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111754938
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018011
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111966818
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018753
1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111017763) is 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCC(C)(C)c2cccc(C)c2)CC1.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is IOYHENWYZRSXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4/c1-6-12-25-13-10-19(11-14-25)24-20(22-5)23-16-21(3,4)18-9-7-8-17(2)15-18/h7-9,15,19H,6,10-14,16H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 344.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111017763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).