N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

C23H37N7 — CID 111516611

IUPACN-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H37N7/c1-4-24-23(25-11-5-6-12-29-18-26-27-19-29)30-15-13-28(14-16-30)17-21-7-9-22(10-8-21)20(2)3/h7-10,18-20H,4-6,11-17H2,1-3H3,(H,24,25)
InChIKeyLDEDLFHVLOIEDE-UHFFFAOYSA-N
MW411.60 g/mol
LogP2.96
Rot. Bonds9

About N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111516611) has the molecular formula C23H37N7 and a molecular weight of 411.60 g/mol. Its IUPAC name is N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
PubChem CID111516611
Molecular FormulaC23H37N7
Molecular Weight411.60 g/mol
Exact Mass411.31
IUPAC NameN-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H37N7/c1-4-24-23(25-11-5-6-12-29-18-26-27-19-29)30-15-13-28(14-16-30)17-21-7-9-22(10-8-21)20(2)3/h7-10,18-20H,4-6,11-17H2,1-3H3,(H,24,25)
InChIKeyLDEDLFHVLOIEDE-UHFFFAOYSA-N
XLogP2.96
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111516610
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
N-ethyl-N'-[4-(1,2,4-triazol-4-yl)butyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111492302
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515646
4-benzyl-N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110960202
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186
4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 110960554
N-[2-[[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111358856
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111347562
4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110960578
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347571

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (CID 111516611) is N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCn1cnnc1)N1CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is LDEDLFHVLOIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7/c1-4-24-23(25-11-5-6-12-29-18-26-27-19-29)30-15-13-28(14-16-30)17-21-7-9-22(10-8-21)20(2)3/h7-10,18-20H,4-6,11-17H2,1-3H3,(H,24,25).
What are the key properties of N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 411.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111516611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).