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

C21H36N4 — CID 111318474

IUPAC2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(C)(C)c1ccccc1C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H36N4/c1-16(2)25-13-11-18(12-14-25)24-20(22-6)23-15-21(4,5)19-10-8-7-9-17(19)3/h7-10,16,18H,11-15H2,1-6H3,(H2,22,23,24)
InChIKeyFRYVWTNVGXTVFE-UHFFFAOYSA-N
MW344.55 g/mol
LogP3.31
Rot. Bonds5

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

2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111318474) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111318474
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(C)(C)c1ccccc1C)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H36N4/c1-16(2)25-13-11-18(12-14-25)24-20(22-6)23-15-21(4,5)19-10-8-7-9-17(19)3/h7-10,16,18H,11-15H2,1-6H3,(H2,22,23,24)
InChIKeyFRYVWTNVGXTVFE-UHFFFAOYSA-N
XLogP3.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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-(2-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765558
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111784401
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 109440215
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
ethyl 4-[[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327829
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111784313
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318828
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111318474) is 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCC(C)(C)c1ccccc1C)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is FRYVWTNVGXTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4/c1-16(2)25-13-11-18(12-14-25)24-20(22-6)23-15-21(4,5)19-10-8-7-9-17(19)3/h7-10,16,18H,11-15H2,1-6H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 344.55 g/mol, XLogP of 3.31, 5 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-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111318474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).