N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide

C23H28N6O — CID 109428225

IUPACN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H28N6O/c1-2-25-23(27-17-19-8-11-26-22(16-19)29-15-12-24-18-29)28-13-9-21(10-14-28)30-20-6-4-3-5-7-20/h3-8,11-12,15-16,18,21H,2,9-10,13-14,17H2,1H3,(H,25,27)
InChIKeySFNKYBHUPLNFFV-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.28
Rot. Bonds6

About N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide

N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109428225) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109428225
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H28N6O/c1-2-25-23(27-17-19-8-11-26-22(16-19)29-15-12-24-18-29)28-13-9-21(10-14-28)30-20-6-4-3-5-7-20/h3-8,11-12,15-16,18,21H,2,9-10,13-14,17H2,1H3,(H,25,27)
InChIKeySFNKYBHUPLNFFV-UHFFFAOYSA-N
XLogP3.28
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723113
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426339
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490954
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427565
N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109425661
N,N-diethyl-4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 109428253
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 109426222
N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219795
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
CID 109425761

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide (CID 109428225) is N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is SFNKYBHUPLNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-2-25-23(27-17-19-8-11-26-22(16-19)29-15-12-24-18-29)28-13-9-21(10-14-28)30-20-6-4-3-5-7-20/h3-8,11-12,15-16,18,21H,2,9-10,13-14,17H2,1H3,(H,25,27).
What are the key properties of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide?
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 404.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109428225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).