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

C21H27IN6O — CID 111184853

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C21H26N6O.HI/c1-22-21(23-11-10-20-24-16-6-2-3-7-17(16)25-20)27-14-12-26(13-15-27)18-8-4-5-9-19(18)28;/h2-9,28H,10-15H2,1H3,(H,22,23)(H,24,25);1H
InChIKeyCWDZQDMOJPUZRW-UHFFFAOYSA-N
MW506.39 g/mol
LogP2.83
Rot. Bonds4

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111184853) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111184853
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C21H26N6O.HI/c1-22-21(23-11-10-20-24-16-6-2-3-7-17(16)25-20)27-14-12-26(13-15-27)18-8-4-5-9-19(18)28;/h2-9,28H,10-15H2,1H3,(H,22,23)(H,24,25);1H
InChIKeyCWDZQDMOJPUZRW-UHFFFAOYSA-N
XLogP2.83
TPSA79.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111164931
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111184689
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(quinolin-2-ylamino)ethyl]piperazine-1-carboximidamide
CID 111184690
4-(2-hydroxyphenyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184637
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-(2-quinolin-8-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186227
N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748831
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442930
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111185104
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184809

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111184853) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1nc2ccccc2[nH]1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is CWDZQDMOJPUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-22-21(23-11-10-20-24-16-6-2-3-7-17(16)25-20)27-14-12-26(13-15-27)18-8-4-5-9-19(18)28;/h2-9,28H,10-15H2,1H3,(H,22,23)(H,24,25);1H.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).