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

C22H32IN7 — CID 111218450

IUPACN'-(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
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N1CCN(CC=Cc2ccccc2)CC1.I
InChIInChI=1S/C22H31N7.HI/c1-2-23-22(24-18-21-26-25-20-11-7-13-29(20)21)28-16-14-27(15-17-28)12-6-10-19-8-4-3-5-9-19;/h3-6,8-10H,2,7,11-18H2,1H3,(H,23,24);1H
InChIKeyDKMVFPOESXPHED-UHFFFAOYSA-N
MW521.45 g/mol
LogP2.64
Rot. Bonds6

About 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

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 (PubChem CID 111218450) has the molecular formula C22H32IN7 and a molecular weight of 521.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID111218450
Molecular FormulaC22H32IN7
Molecular Weight521.45 g/mol
Exact Mass521.18
IUPAC NameN'-(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
SMILESCCN/C(=N\Cc1nnc2n1CCC2)N1CCN(CC=Cc2ccccc2)CC1.I
InChIInChI=1S/C22H31N7.HI/c1-2-23-22(24-18-21-26-25-20-11-7-13-29(20)21)28-16-14-27(15-17-28)12-6-10-19-8-4-3-5-9-19;/h3-6,8-10H,2,7,11-18H2,1H3,(H,23,24);1H
InChIKeyDKMVFPOESXPHED-UHFFFAOYSA-N
XLogP2.64
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 52.64
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-[(E)-3-phenylprop-2-enyl]-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide
CID 111218565
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111218514
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111218822
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'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426147
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218346
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167738
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
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111218442
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513

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-(3-phenylprop-2-enyl)piperazine-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-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide (CID 111218450) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\Cc1nnc2n1CCC2)N1CCN(CC=Cc2ccccc2)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-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DKMVFPOESXPHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7.HI/c1-2-23-22(24-18-21-26-25-20-11-7-13-29(20)21)28-16-14-27(15-17-28)12-6-10-19-8-4-3-5-9-19;/h3-6,8-10H,2,7,11-18H2,1H3,(H,23,24);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-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide?
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 has a molecular weight of 521.45 g/mol, XLogP of 2.64, 6 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-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).