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

C20H32IN7 — CID 110961234

IUPACN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H31N7.HI/c1-4-5-11-21-20(22-16-19-24-23-17(2)25(19)3)27-14-12-26(13-15-27)18-9-7-6-8-10-18;/h6-10H,4-5,11-16H2,1-3H3,(H,21,22);1H
InChIKeyIQRTXPJOJQBVDY-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.81
Rot. Bonds6

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

N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110961234) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110961234
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC NameN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H31N7.HI/c1-4-5-11-21-20(22-16-19-24-23-17(2)25(19)3)27-14-12-26(13-15-27)18-9-7-6-8-10-18;/h6-10H,4-5,11-16H2,1-3H3,(H,21,22);1H
InChIKeyIQRTXPJOJQBVDY-UHFFFAOYSA-N
XLogP2.81
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.81
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

N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111421335
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493376
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165296
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749089
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
N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111367543
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
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
CID 111321648
N-butyl-4-[(2,5-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111303553
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255096

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110961234) is N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is IQRTXPJOJQBVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-4-5-11-21-20(22-16-19-24-23-17(2)25(19)3)27-14-12-26(13-15-27)18-9-7-6-8-10-18;/h6-10H,4-5,11-16H2,1-3H3,(H,21,22);1H.
What are the key properties of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110961234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).