N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C24H31IN6O — CID 111184809

IUPACN-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C24H30N6O.HI/c1-25-24(29-17-15-28(16-18-29)21-9-5-6-10-22(21)31)27-12-11-23-26-13-14-30(23)19-20-7-3-2-4-8-20;/h2-10,13-14,31H,11-12,15-19H2,1H3,(H,25,27);1H
InChIKeyCUTIBHBBXQKOFY-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.20
Rot. Bonds6

About N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111184809) has the molecular formula C24H31IN6O and a molecular weight of 546.46 g/mol. Its IUPAC name is N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111184809
Molecular FormulaC24H31IN6O
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC NameN-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C24H30N6O.HI/c1-25-24(29-17-15-28(16-18-29)21-9-5-6-10-22(21)31)27-12-11-23-26-13-14-30(23)19-20-7-3-2-4-8-20;/h2-10,13-14,31H,11-12,15-19H2,1H3,(H,25,27);1H
InChIKeyCUTIBHBBXQKOFY-UHFFFAOYSA-N
XLogP3.20
TPSA68.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
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-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
N-[2-(1-benzylimidazol-2-yl)ethyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide;hydroiodide
CID 109490779
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191
N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481307
tert-butyl N-[1-[N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728816
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731036
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
4-(2-hydroxyphenyl)-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186227
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
4-(2-hydroxyphenyl)-N'-methyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111185396
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962086

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111184809) is N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CUTIBHBBXQKOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.HI/c1-25-24(29-17-15-28(16-18-29)21-9-5-6-10-22(21)31)27-12-11-23-26-13-14-30(23)19-20-7-3-2-4-8-20;/h2-10,13-14,31H,11-12,15-19H2,1H3,(H,25,27);1H.
What are the key properties of N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).