N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C25H33IN4O3 — CID 109426859

IUPACN-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C25H32N4O3.HI/c1-2-26-25(28-17-13-21(14-18-28)32-20-9-4-3-5-10-20)27-15-8-16-29-22-11-6-7-12-23(22)31-19-24(29)30;/h3-7,9-12,21H,2,8,13-19H2,1H3,(H,26,27);1H
InChIKeySJKVGGANKQIWLL-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.93
Rot. Bonds7

About N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426859) has the molecular formula C25H33IN4O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426859
Molecular FormulaC25H33IN4O3
Molecular Weight564.47 g/mol
Exact Mass564.16
IUPAC NameN-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C25H32N4O3.HI/c1-2-26-25(28-17-13-21(14-18-28)32-20-9-4-3-5-10-20)27-15-8-16-29-22-11-6-7-12-23(22)31-19-24(29)30;/h3-7,9-12,21H,2,8,13-19H2,1H3,(H,26,27);1H
InChIKeySJKVGGANKQIWLL-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
1-[3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 109426949
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427272
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426859) is N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is SJKVGGANKQIWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.HI/c1-2-26-25(28-17-13-21(14-18-28)32-20-9-4-3-5-10-20)27-15-8-16-29-22-11-6-7-12-23(22)31-19-24(29)30;/h3-7,9-12,21H,2,8,13-19H2,1H3,(H,26,27);1H.
What are the key properties of N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).