methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate

C17H26N4O3 — CID 111133525

IUPACmethyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C17H26N4O3/c1-18-17(19-9-8-16(22)24-3)21-12-10-20(11-13-21)14-6-4-5-7-15(14)23-2/h4-7H,8-13H2,1-3H3,(H,18,19)
InChIKeyKWXJFSHDHDACHK-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.96
Rot. Bonds5

About methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate

methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate (PubChem CID 111133525) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
PubChem CID111133525
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Namemethyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C17H26N4O3/c1-18-17(19-9-8-16(22)24-3)21-12-10-20(11-13-21)14-6-4-5-7-15(14)23-2/h4-7H,8-13H2,1-3H3,(H,18,19)
InChIKeyKWXJFSHDHDACHK-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.96
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'}

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Related Compounds

4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133799
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421
4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
CID 111133741
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111133481
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N-(4-ethoxybutyl)-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133555
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
4-(2-methoxyphenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111133606
N-[2-(furan-2-yl)ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate (CID 111133525) is methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
The InChIKey is KWXJFSHDHDACHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-18-17(19-9-8-16(22)24-3)21-12-10-20(11-13-21)14-6-4-5-7-15(14)23-2/h4-7H,8-13H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate?
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate has a molecular weight of 334.42 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate is sourced from PubChem (CID 111133525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).