1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

C22H31N5O2 — CID 111348472

IUPAC1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H31N5O2/c1-2-23-22(24-13-9-15-27-14-8-4-7-12-21(27)28)25-17-19-16-20(29-26-19)18-10-5-3-6-11-18/h3,5-6,10-11,16H,2,4,7-9,12-15,17H2,1H3,(H2,23,24,25)
InChIKeyVVMWHJPQDQUMAV-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.19
Rot. Bonds8

About 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 111348472) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID111348472
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccccc2)on1)NCCCN1CCCCCC1=O
InChIInChI=1S/C22H31N5O2/c1-2-23-22(24-13-9-15-27-14-8-4-7-12-21(27)28)25-17-19-16-20(29-26-19)18-10-5-3-6-11-18/h3,5-6,10-11,16H,2,4,7-9,12-15,17H2,1H3,(H2,23,24,25)
InChIKeyVVMWHJPQDQUMAV-UHFFFAOYSA-N
XLogP3.19
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-oxoazepan-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970083
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348723
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348328
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111781209
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
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
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347597
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111146787
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
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 111348472) is 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cc(-c2ccccc2)on1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is VVMWHJPQDQUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-2-23-22(24-13-9-15-27-14-8-4-7-12-21(27)28)25-17-19-16-20(29-26-19)18-10-5-3-6-11-18/h3,5-6,10-11,16H,2,4,7-9,12-15,17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 397.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).