1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

C19H28N4O2 — CID 111771248

IUPAC1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCCC1
InChIInChI=1S/C19H28N4O2/c1-2-20-19(22-15-8-3-4-9-15)21-12-7-13-23-16-10-5-6-11-17(16)25-14-18(23)24/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H2,20,21,22)
InChIKeyJWLJEUATRTZVNH-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.30
Rot. Bonds6

About 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111771248) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
PubChem CID111771248
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCCC1
InChIInChI=1S/C19H28N4O2/c1-2-20-19(22-15-8-3-4-9-15)21-12-7-13-23-16-10-5-6-11-17(16)25-14-18(23)24/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H2,20,21,22)
InChIKeyJWLJEUATRTZVNH-UHFFFAOYSA-N
XLogP2.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.30
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-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774910
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111773998
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111775061
1-ethyl-2-(2-methylpropyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772888
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111775536
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 109438833
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
1-cyclopentyl-2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethylguanidine
CID 111826650
1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111559132
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111771248) is 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
The InChIKey is JWLJEUATRTZVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-2-20-19(22-15-8-3-4-9-15)21-12-7-13-23-16-10-5-6-11-17(16)25-14-18(23)24/h5-6,10-11,15H,2-4,7-9,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?
1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 344.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111771248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).