methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate

C22H28N4O3 — CID 111242083

IUPACmethyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
SMILESC/N=C(\NCc1ccc(C(=O)OC)cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-16-17-4-6-18(7-5-17)21(27)29-3)26-14-12-25(13-15-26)19-8-10-20(28-2)11-9-19/h4-11H,12-16H2,1-3H3,(H,23,24)
InChIKeyIZMMIWFRJPSZHF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.38
Rot. Bonds5

About methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate

methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate (PubChem CID 111242083) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
PubChem CID111242083
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
SMILESC/N=C(\NCc1ccc(C(=O)OC)cc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N4O3/c1-23-22(24-16-17-4-6-18(7-5-17)21(27)29-3)26-14-12-25(13-15-26)19-8-10-20(28-2)11-9-19/h4-11H,12-16H2,1-3H3,(H,23,24)
InChIKeyIZMMIWFRJPSZHF-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.38
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'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
4-(4-methoxyphenyl)-N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111243055
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111184427
4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
4-(4-fluorophenyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 48515379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate (CID 111242083) is methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate is C/N=C(\NCc1ccc(C(=O)OC)cc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate?
The InChIKey is IZMMIWFRJPSZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-23-22(24-16-17-4-6-18(7-5-17)21(27)29-3)26-14-12-25(13-15-26)19-8-10-20(28-2)11-9-19/h4-11H,12-16H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate?
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate has a molecular weight of 396.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111242083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).