2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C21H30N4O2 — CID 111348328

IUPAC2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H30N4O2/c1-2-22-21(23-12-8-14-25-13-7-3-4-11-20(25)26)24-16-18-15-17-9-5-6-10-19(17)27-18/h5-6,9-10,15H,2-4,7-8,11-14,16H2,1H3,(H2,22,23,24)
InChIKeyFTYXFKPCUOCDNY-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.28
Rot. Bonds7

About 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348328) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111348328
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2o1)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H30N4O2/c1-2-22-21(23-12-8-14-25-13-7-3-4-11-20(25)26)24-16-18-15-17-9-5-6-10-19(17)27-18/h5-6,9-10,15H,2-4,7-8,11-14,16H2,1H3,(H2,22,23,24)
InChIKeyFTYXFKPCUOCDNY-UHFFFAOYSA-N
XLogP3.28
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111775452
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111348472
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187861
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347597
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347937

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348328) is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\Cc1cc2ccccc2o1)NCCCN1CCCCCC1=O.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is FTYXFKPCUOCDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-2-22-21(23-12-8-14-25-13-7-3-4-11-20(25)26)24-16-18-15-17-9-5-6-10-19(17)27-18/h5-6,9-10,15H,2-4,7-8,11-14,16H2,1H3,(H2,22,23,24).
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111348328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).