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

C22H34ClN7O — CID 111511835

IUPAC4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H34ClN7O/c1-3-21-27-26-18-30(21)11-10-25-22(24-9-6-16-31-4-2)29-14-12-28(13-15-29)20-8-5-7-19(23)17-20/h5,7-8,17-18H,3-4,6,9-16H2,1-2H3,(H,24,25)
InChIKeyMKOPEPPUYGBFQY-UHFFFAOYSA-N
MW448.02 g/mol
LogP2.69
Rot. Bonds10

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

4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111511835) has the molecular formula C22H34ClN7O and a molecular weight of 448.02 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111511835
Molecular FormulaC22H34ClN7O
Molecular Weight448.02 g/mol
Exact Mass447.25
IUPAC Name4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H34ClN7O/c1-3-21-27-26-18-30(21)11-10-25-22(24-9-6-16-31-4-2)29-14-12-28(13-15-29)20-8-5-7-19(23)17-20/h5,7-8,17-18H,3-4,6,9-16H2,1-2H3,(H,24,25)
InChIKeyMKOPEPPUYGBFQY-UHFFFAOYSA-N
XLogP2.69
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.02
LogP ≤ 52.69
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

N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111514468
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495265
N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111546469
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109462607
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
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-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515731
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513366

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111511835) is 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide is CCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is MKOPEPPUYGBFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN7O/c1-3-21-27-26-18-30(21)11-10-25-22(24-9-6-16-31-4-2)29-14-12-28(13-15-29)20-8-5-7-19(23)17-20/h5,7-8,17-18H,3-4,6,9-16H2,1-2H3,(H,24,25).
What are the key properties of 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide?
4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 448.02 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111511835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).