4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide

C23H37N7O — CID 111493258

IUPAC4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N7O/c1-3-22-27-26-20-30(22)13-12-25-23(24-11-8-18-31-4-2)29-16-14-28(15-17-29)19-21-9-6-5-7-10-21/h5-7,9-10,20H,3-4,8,11-19H2,1-2H3,(H,24,25)
InChIKeyQEDRVKBXROBXPD-UHFFFAOYSA-N
MW427.60 g/mol
LogP2.03
Rot. Bonds11

About 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide

4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111493258) has the molecular formula C23H37N7O and a molecular weight of 427.60 g/mol. Its IUPAC name is 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111493258
Molecular FormulaC23H37N7O
Molecular Weight427.60 g/mol
Exact Mass427.31
IUPAC Name4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N7O/c1-3-22-27-26-20-30(22)13-12-25-23(24-11-8-18-31-4-2)29-16-14-28(15-17-29)19-21-9-6-5-7-10-21/h5-7,9-10,20H,3-4,8,11-19H2,1-2H3,(H,24,25)
InChIKeyQEDRVKBXROBXPD-UHFFFAOYSA-N
XLogP2.03
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111511835
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111514468
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495265
N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516586
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 111493518
1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide
CID 111513517
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111493258) is 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide is CCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is QEDRVKBXROBXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O/c1-3-22-27-26-20-30(22)13-12-25-23(24-11-8-18-31-4-2)29-16-14-28(15-17-29)19-21-9-6-5-7-10-21/h5-7,9-10,20H,3-4,8,11-19H2,1-2H3,(H,24,25).
What are the key properties of 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 427.60 g/mol, XLogP of 2.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111493258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).