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

C21H32IN7 — CID 119131037

IUPACN-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCc1cccc(N2CCN(/C(=N\Cc3nnc(C)n3C)NC3CC3)CC2)c1C.I
InChIInChI=1S/C21H31N7.HI/c1-15-6-5-7-19(16(15)2)27-10-12-28(13-11-27)21(23-18-8-9-18)22-14-20-25-24-17(3)26(20)4;/h5-7,18H,8-14H2,1-4H3,(H,22,23);1H
InChIKeyQRTJELZFGGBPPD-UHFFFAOYSA-N
MW509.44 g/mol
LogP2.79
Rot. Bonds4

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

N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119131037) has the molecular formula C21H32IN7 and a molecular weight of 509.44 g/mol. Its IUPAC name is N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119131037
Molecular FormulaC21H32IN7
Molecular Weight509.44 g/mol
Exact Mass509.18
IUPAC NameN-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCc1cccc(N2CCN(/C(=N\Cc3nnc(C)n3C)NC3CC3)CC2)c1C.I
InChIInChI=1S/C21H31N7.HI/c1-15-6-5-7-19(16(15)2)27-10-12-28(13-11-27)21(23-18-8-9-18)22-14-20-25-24-17(3)26(20)4;/h5-7,18H,8-14H2,1-4H3,(H,22,23);1H
InChIKeyQRTJELZFGGBPPD-UHFFFAOYSA-N
XLogP2.79
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111264366
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961234
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111541617
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165296
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111238525
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
N-amino-4-(2,3-dimethylphenyl)-N'-ethylpiperazine-1-carboximidamide
CID 116512785
N-cyclopropyl-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 34207696
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
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-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
CID 111321648

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119131037) is N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is Cc1cccc(N2CCN(/C(=N\Cc3nnc(C)n3C)NC3CC3)CC2)c1C.I.
What is the InChIKey of N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QRTJELZFGGBPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7.HI/c1-15-6-5-7-19(16(15)2)27-10-12-28(13-11-27)21(23-18-8-9-18)22-14-20-25-24-17(3)26(20)4;/h5-7,18H,8-14H2,1-4H3,(H,22,23);1H.
What are the key properties of N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2,3-dimethylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119131037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).