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

C23H33N7 — CID 111218565

IUPACN-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
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H33N7/c1-2-24-23(25-19-22-27-26-21-12-6-7-14-30(21)22)29-17-15-28(16-18-29)13-8-11-20-9-4-3-5-10-20/h3-5,8-11H,2,6-7,12-19H2,1H3,(H,24,25)/b11-8+
InChIKeyRVNNBZITSHQSPY-DHZHZOJOSA-N
MW407.57 g/mol
LogP2.41
Rot. Bonds6

About 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

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 (PubChem CID 111218565) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID111218565
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC NameN-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
SMILESCCN/C(=N\Cc1nnc2n1CCCC2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H33N7/c1-2-24-23(25-19-22-27-26-21-12-6-7-14-30(21)22)29-17-15-28(16-18-29)13-8-11-20-9-4-3-5-10-20/h3-5,8-11H,2,6-7,12-19H2,1H3,(H,24,25)/b11-8+
InChIKeyRVNNBZITSHQSPY-DHZHZOJOSA-N
XLogP2.41
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 52.41
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'-(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
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-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-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
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-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513
N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218346
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
N-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 119119590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\Cc1nnc2n1CCCC2)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is RVNNBZITSHQSPY-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H33N7/c1-2-24-23(25-19-22-27-26-21-12-6-7-14-30(21)22)29-17-15-28(16-18-29)13-8-11-20-9-4-3-5-10-20/h3-5,8-11H,2,6-7,12-19H2,1H3,(H,24,25)/b11-8+.
What are the key properties of 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?
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 has a molecular weight of 407.57 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111218565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).