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

C24H36IN5O2 — CID 111242282

IUPACN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCCN(C)C)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-7-5-6-8-23(20)31-18-17-27(2)3)29-15-13-28(14-16-29)21-9-11-22(30-4)12-10-21;/h5-12H,13-19H2,1-4H3,(H,25,26);1H
InChIKeyMDQRKLLCXDLVPN-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.15
Rot. Bonds8

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

N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111242282) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111242282
Molecular FormulaC24H36IN5O2
Molecular Weight553.49 g/mol
Exact Mass553.19
IUPAC NameN-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCCN(C)C)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-7-5-6-8-23(20)31-18-17-27(2)3)29-15-13-28(14-16-29)21-9-11-22(30-4)12-10-21;/h5-12H,13-19H2,1-4H3,(H,25,26);1H
InChIKeyMDQRKLLCXDLVPN-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111185557
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732247
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148873
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958409
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111291136
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160
3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271539
4-(4-methoxyphenyl)-N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242927
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133148
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111242282) is N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1OCCN(C)C)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is MDQRKLLCXDLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-25-24(26-19-20-7-5-6-8-23(20)31-18-17-27(2)3)29-15-13-28(14-16-29)21-9-11-22(30-4)12-10-21;/h5-12H,13-19H2,1-4H3,(H,25,26);1H.
What are the key properties of N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111242282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).