N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C20H29IN6O — CID 109426147

IUPACN'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C20H28N6O.HI/c1-2-21-20(22-15-19-24-23-18-9-6-12-26(18)19)25-13-10-17(11-14-25)27-16-7-4-3-5-8-16;/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,21,22);1H
InChIKeyNZJADCNWMNBPFR-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.85
Rot. Bonds5

About N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426147) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426147
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC NameN'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C20H28N6O.HI/c1-2-21-20(22-15-19-24-23-18-9-6-12-26(18)19)25-13-10-17(11-14-25)27-16-7-4-3-5-8-16;/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,21,22);1H
InChIKeyNZJADCNWMNBPFR-UHFFFAOYSA-N
XLogP2.85
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109426087
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426957
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111724177
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218450
4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109414368
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
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
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426968

Frequently Asked Questions

What is the IUPAC name of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426147) is N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nnc2n1CCC2)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is NZJADCNWMNBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-2-21-20(22-15-19-24-23-18-9-6-12-26(18)19)25-13-10-17(11-14-25)27-16-7-4-3-5-8-16;/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,21,22);1H.
What are the key properties of N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).