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

C21H34N4O2 — CID 111272921

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C21H34N4O2/c1-4-22-21(24(2)17-18-10-12-19(27-3)13-11-18)23-14-8-16-25-15-7-5-6-9-20(25)26/h10-13H,4-9,14-17H2,1-3H3,(H,22,23)
InChIKeyZLVZVKSNSJLGEN-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.89
Rot. Bonds8

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111272921) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111272921
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C21H34N4O2/c1-4-22-21(24(2)17-18-10-12-19(27-3)13-11-18)23-14-8-16-25-15-7-5-6-9-20(25)26/h10-13H,4-9,14-17H2,1-3H3,(H,22,23)
InChIKeyZLVZVKSNSJLGEN-UHFFFAOYSA-N
XLogP2.89
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111287604
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111271226
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111272048
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111272754
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348076
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348075
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111272921) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is ZLVZVKSNSJLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-22-21(24(2)17-18-10-12-19(27-3)13-11-18)23-14-8-16-25-15-7-5-6-9-20(25)26/h10-13H,4-9,14-17H2,1-3H3,(H,22,23).
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 374.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111272921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).