N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C24H36IN5O2 — CID 111133148

IUPACN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCCN(C)C)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-8-7-9-21(18-20)31-17-16-27(2)3)29-14-12-28(13-15-29)22-10-5-6-11-23(22)30-4;/h5-11,18H,12-17,19H2,1-4H3,(H,25,26);1H
InChIKeyKCHDLYBTBPBQCK-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.15
Rot. Bonds8

About N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111133148) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111133148
Molecular FormulaC24H36IN5O2
Molecular Weight553.49 g/mol
Exact Mass553.19
IUPAC NameN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCCN(C)C)c1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-8-7-9-21(18-20)31-17-16-27(2)3)29-14-12-28(13-15-29)22-10-5-6-11-23(22)30-4;/h5-11,18H,12-17,19H2,1-4H3,(H,25,26);1H
InChIKeyKCHDLYBTBPBQCK-UHFFFAOYSA-N
XLogP3.15
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.15
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-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133404
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148653
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111291136
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211952
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
4-(2-hydroxyphenyl)-N'-methyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184697
2-(dimethylamino)-N-[3-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111133546
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739802
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185557

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111133148) is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OCCN(C)C)c1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KCHDLYBTBPBQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-8-7-9-21(18-20)31-17-16-27(2)3)29-14-12-28(13-15-29)22-10-5-6-11-23(22)30-4;/h5-11,18H,12-17,19H2,1-4H3,(H,25,26);1H.
What are the key properties of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).