methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide

C23H31IN4O4 — CID 111290926

IUPACmethyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C23H30N4O4.HI/c1-24-23(25-16-17-8-9-21(30-3)20(14-17)22(28)31-4)27-12-10-26(11-13-27)18-6-5-7-19(15-18)29-2;/h5-9,14-15H,10-13,16H2,1-4H3,(H,24,25);1H
InChIKeyLKSNKALXQKCMAU-UHFFFAOYSA-N
MW554.43 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide

methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide (PubChem CID 111290926) has the molecular formula C23H31IN4O4 and a molecular weight of 554.43 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide
PubChem CID111290926
Molecular FormulaC23H31IN4O4
Molecular Weight554.43 g/mol
Exact Mass554.14
IUPAC Namemethyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)N1CCN(c2cccc(OC)c2)CC1.I
InChIInChI=1S/C23H30N4O4.HI/c1-24-23(25-16-17-8-9-21(30-3)20(14-17)22(28)31-4)27-12-10-26(11-13-27)18-6-5-7-19(15-18)29-2;/h5-9,14-15H,10-13,16H2,1-4H3,(H,24,25);1H
InChIKeyLKSNKALXQKCMAU-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290398
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290429
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
N-[[4-(ethoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111291155
N-butyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111290914
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111291136
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
4-(3-methoxyphenyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290172

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide (CID 111290926) is methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)N1CCN(c2cccc(OC)c2)CC1.I.
What is the InChIKey of methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide?
The InChIKey is LKSNKALXQKCMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.HI/c1-24-23(25-16-17-8-9-21(30-3)20(14-17)22(28)31-4)27-12-10-26(11-13-27)18-6-5-7-19(15-18)29-2;/h5-9,14-15H,10-13,16H2,1-4H3,(H,24,25);1H.
What are the key properties of methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide?
methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide has a molecular weight of 554.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111290926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).