1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

C21H34N4O — CID 111601749

IUPAC1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccc(C)cc1
InChIInChI=1S/C21H34N4O/c1-3-22-21(24-15-13-19-11-9-18(2)10-12-19)23-14-7-17-25-16-6-4-5-8-20(25)26/h9-12H,3-8,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyUCVHNINQXOWNTM-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.89
Rot. Bonds8

About 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111601749) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111601749
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccc(C)cc1
InChIInChI=1S/C21H34N4O/c1-3-22-21(24-15-13-19-11-9-18(2)10-12-19)23-14-7-17-25-16-6-4-5-8-20(25)26/h9-12H,3-8,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyUCVHNINQXOWNTM-UHFFFAOYSA-N
XLogP2.89
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.89
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-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146551
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146652
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111563557
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 109402638
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146954

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111601749) is 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is UCVHNINQXOWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-3-22-21(24-15-13-19-11-9-18(2)10-12-19)23-14-7-17-25-16-6-4-5-8-20(25)26/h9-12H,3-8,13-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111601749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).