N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H32ClFIN7 — CID 111361054

IUPACN-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2c(F)cccc2Cl)CC1.I
InChIInChI=1S/C21H31ClFN7.HI/c1-4-5-9-24-21(25-14-20-27-26-16(2)28(20)3)30-12-10-29(11-13-30)15-17-18(22)7-6-8-19(17)23;/h6-8H,4-5,9-15H2,1-3H3,(H,24,25);1H
InChIKeyUFUDPGPIBDWDJA-UHFFFAOYSA-N
MW563.89 g/mol
LogP3.60
Rot. Bonds7

About N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111361054) has the molecular formula C21H32ClFIN7 and a molecular weight of 563.89 g/mol. Its IUPAC name is N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111361054
Molecular FormulaC21H32ClFIN7
Molecular Weight563.89 g/mol
Exact Mass563.14
IUPAC NameN-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2c(F)cccc2Cl)CC1.I
InChIInChI=1S/C21H31ClFN7.HI/c1-4-5-9-24-21(25-14-20-27-26-16(2)28(20)3)30-12-10-29(11-13-30)15-17-18(22)7-6-8-19(17)23;/h6-8H,4-5,9-15H2,1-3H3,(H,24,25);1H
InChIKeyUFUDPGPIBDWDJA-UHFFFAOYSA-N
XLogP3.60
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.89
LogP ≤ 53.60
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

4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111361086
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361068
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961234
N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111367543
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111421335
N-butyl-4-[(2,5-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111303553
2-[4-[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366601
4-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111517063
4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111357418
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378489
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923673

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111361054) is N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2c(F)cccc2Cl)CC1.I.
What is the InChIKey of N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is UFUDPGPIBDWDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN7.HI/c1-4-5-9-24-21(25-14-20-27-26-16(2)28(20)3)30-12-10-29(11-13-30)15-17-18(22)7-6-8-19(17)23;/h6-8H,4-5,9-15H2,1-3H3,(H,24,25);1H.
What are the key properties of N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 563.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111361054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).