N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C27H33IN4O2 — CID 109426987

IUPACN-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C27H32N4O2.HI/c1-2-28-27(30-18-15-25(16-19-30)33-24-8-4-3-5-9-24)29-20-22-11-13-23(14-12-22)21-31-17-7-6-10-26(31)32;/h3-14,17,25H,2,15-16,18-21H2,1H3,(H,28,29);1H
InChIKeyBNGKRXSWTPIKOV-UHFFFAOYSA-N
MW572.49 g/mol
LogP4.52
Rot. Bonds7

About N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426987) has the molecular formula C27H33IN4O2 and a molecular weight of 572.49 g/mol. Its IUPAC name is N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426987
Molecular FormulaC27H33IN4O2
Molecular Weight572.49 g/mol
Exact Mass572.16
IUPAC NameN-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C27H32N4O2.HI/c1-2-28-27(30-18-15-25(16-19-30)33-24-8-4-3-5-9-24)29-20-22-11-13-23(14-12-22)21-31-17-7-6-10-26(31)32;/h3-14,17,25H,2,15-16,18-21H2,1H3,(H,28,29);1H
InChIKeyBNGKRXSWTPIKOV-UHFFFAOYSA-N
XLogP4.52
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425791
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
CID 109425761
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813
N,N-diethyl-4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 109428253
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427565
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 109426222
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427919

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426987) is N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccccc2=O)cc1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is BNGKRXSWTPIKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2.HI/c1-2-28-27(30-18-15-25(16-19-30)33-24-8-4-3-5-9-24)29-20-22-11-13-23(14-12-22)21-31-17-7-6-10-26(31)32;/h3-14,17,25H,2,15-16,18-21H2,1H3,(H,28,29);1H.
What are the key properties of N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 572.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).