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

C23H38IN7 — CID 111516610

IUPACN-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCN(Cc2ccc(C(C)C)cc2)CC1.I
InChIInChI=1S/C23H37N7.HI/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);1H
InChIKeyQYBGMJNFSWEKNS-UHFFFAOYSA-N
MW539.51 g/mol
LogP3.58
Rot. Bonds9

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

N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111516610) has the molecular formula C23H38IN7 and a molecular weight of 539.51 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;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111516610
Molecular FormulaC23H38IN7
Molecular Weight539.51 g/mol
Exact Mass539.22
IUPAC NameN-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCN(Cc2ccc(C(C)C)cc2)CC1.I
InChIInChI=1S/C23H37N7.HI/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);1H
InChIKeyQYBGMJNFSWEKNS-UHFFFAOYSA-N
XLogP3.58
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 53.58
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methylphenyl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4594411
5-(4-Ethylphenyl)-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135515068
2-N-benzyl-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
CID 51039753
3-{4-[(4-Butylphenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267650
1-Benzhydryl-4-[4-(1,2,4-triazol-1-yl)butyl]piperazine
CID 14986611
4-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-sulfonamide
CID 34138948
3-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-sulfonamide
CID 45881376
4-ethyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboxamide
CID 53503274
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 53566617
1-Benzhydryl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 53583736
N-[1-(4-propan-2-ylphenyl)ethyl]-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 53590207
N-[1-(2,5-dimethylphenyl)ethyl]-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 53599113

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;hydroiodide?
The IUPAC name of N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide (CID 111516610) is N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide.
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;hydroiodide?
The canonical SMILES for N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCn1cnnc1)N1CCN(Cc2ccc(C(C)C)cc2)CC1.I.
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;hydroiodide?
The InChIKey is QYBGMJNFSWEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7.HI/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);1H.
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;hydroiodide?
N-ethyl-4-[(4-propan-2-ylphenyl)methyl]-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 3.58, 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;hydroiodide is sourced from PubChem (CID 111516610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).