N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C23H29IN6O — CID 109425661

IUPACN-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H28N6O.HI/c1-2-24-23(25-16-18-7-6-8-19(15-18)22-26-17-27-28-22)29-13-11-21(12-14-29)30-20-9-4-3-5-10-20;/h3-10,15,17,21H,2,11-14,16H2,1H3,(H,24,25)(H,26,27,28);1H
InChIKeyWXFJGPUCBQWOSY-UHFFFAOYSA-N
MW532.43 g/mol
LogP4.10
Rot. Bonds6

About N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109425661) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109425661
Molecular FormulaC23H29IN6O
Molecular Weight532.43 g/mol
Exact Mass532.14
IUPAC NameN-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H28N6O.HI/c1-2-24-23(25-16-18-7-6-8-19(15-18)22-26-17-27-28-22)29-13-11-21(12-14-29)30-20-9-4-3-5-10-20;/h3-10,15,17,21H,2,11-14,16H2,1H3,(H,24,25)(H,26,27,28);1H
InChIKeyWXFJGPUCBQWOSY-UHFFFAOYSA-N
XLogP4.10
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
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'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
N-ethyl-4-phenoxy-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]piperidine-1-carboximidamide
CID 109427575
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 109426222
N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide
CID 109451989
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427565
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
CID 109425761
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426957
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428225
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426987
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109425661) is N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is WXFJGPUCBQWOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-2-24-23(25-16-18-7-6-8-19(15-18)22-26-17-27-28-22)29-13-11-21(12-14-29)30-20-9-4-3-5-10-20;/h3-10,15,17,21H,2,11-14,16H2,1H3,(H,24,25)(H,26,27,28);1H.
What are the key properties of N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenoxy-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109425661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).