N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C22H28IN5O — CID 111290422

IUPACN-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(24-16-18-14-17-6-3-4-9-21(17)25-18)27-12-10-26(11-13-27)19-7-5-8-20(15-19)28-2;/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,23,24);1H
InChIKeyKHVGMZBNYQGWGL-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.69
Rot. Bonds4

About N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111290422) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111290422
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC NameN-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C22H27N5O.HI/c1-23-22(24-16-18-14-17-6-3-4-9-21(17)25-18)27-12-10-26(11-13-27)19-7-5-8-20(15-19)28-2;/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,23,24);1H
InChIKeyKHVGMZBNYQGWGL-UHFFFAOYSA-N
XLogP3.69
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[(2,5-dimethoxyphenyl)methyl]-N-(1H-indol-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303194
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-(1H-indol-2-ylmethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210616
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968
4-(3-methoxyphenyl)-N'-methyl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111289996
N-[[4-(ethoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111291155
N-[2-(1H-indol-3-yl)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290264
4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111290543
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111290422) is N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc2ccccc2[nH]1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KHVGMZBNYQGWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-23-22(24-16-18-14-17-6-3-4-9-21(17)25-18)27-12-10-26(11-13-27)19-7-5-8-20(15-19)28-2;/h3-9,14-15,25H,10-13,16H2,1-2H3,(H,23,24);1H.
What are the key properties of N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).