1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine

C20H36N4 — CID 111621918

IUPAC1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C20H36N4/c1-6-24(7-2)15-9-8-14-22-20(21-5)23-16-18(4)19-12-10-17(3)11-13-19/h10-13,18H,6-9,14-16H2,1-5H3,(H2,21,22,23)
InChIKeyYGURBIHPAWGDSV-UHFFFAOYSA-N
MW332.54 g/mol
LogP3.39
Rot. Bonds10

About 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine

1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (PubChem CID 111621918) has the molecular formula C20H36N4 and a molecular weight of 332.54 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
PubChem CID111621918
Molecular FormulaC20H36N4
Molecular Weight332.54 g/mol
Exact Mass332.29
IUPAC Name1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
SMILESCCN(CC)CCCCN/C(=N\C)NCC(C)c1ccc(C)cc1
InChIInChI=1S/C20H36N4/c1-6-24(7-2)15-9-8-14-22-20(21-5)23-16-18(4)19-12-10-17(3)11-13-19/h10-13,18H,6-9,14-16H2,1-5H3,(H2,21,22,23)
InChIKeyYGURBIHPAWGDSV-UHFFFAOYSA-N
XLogP3.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622460
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622456
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890669
3-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111621631
1-[4-(diethylamino)butyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691494
2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylacetamide
CID 111622332
1-[4-(diethylamino)butyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine (CID 111621918) is 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is CCN(CC)CCCCN/C(=N\C)NCC(C)c1ccc(C)cc1.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
The InChIKey is YGURBIHPAWGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4/c1-6-24(7-2)15-9-8-14-22-20(21-5)23-16-18(4)19-12-10-17(3)11-13-19/h10-13,18H,6-9,14-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine?
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine has a molecular weight of 332.54 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111621918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).