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

C21H34N4O — CID 111622310

IUPAC2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C21H34N4O/c1-16-8-10-19(11-9-16)17(2)15-24-21(22-4)23-13-12-20(26)25-14-6-5-7-18(25)3/h8-11,17-18H,5-7,12-15H2,1-4H3,(H2,22,23,24)
InChIKeyMTFWSVZESPCLOY-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.05
Rot. Bonds6

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

2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111622310) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111622310
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C21H34N4O/c1-16-8-10-19(11-9-16)17(2)15-24-21(22-4)23-13-12-20(26)25-14-6-5-7-18(25)3/h8-11,17-18H,5-7,12-15H2,1-4H3,(H2,22,23,24)
InChIKeyMTFWSVZESPCLOY-UHFFFAOYSA-N
XLogP3.05
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.05
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

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703966
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111622135
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326876
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111010998
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111001860
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111924124
1-cyclopentyl-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110991497
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892390
3-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111621631
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111621815

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111622310) is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is C/N=C(/NCCC(=O)N1CCCCC1C)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is MTFWSVZESPCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-16-8-10-19(11-9-16)17(2)15-24-21(22-4)23-13-12-20(26)25-14-6-5-7-18(25)3/h8-11,17-18H,5-7,12-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 3.05, 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-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111622310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).