N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide

C24H33N5O3 — CID 111303059

IUPACN-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C24H33N5O3/c1-25-24(27-12-11-26-23(30)19-7-5-4-6-8-19)29-15-13-28(14-16-29)18-20-17-21(31-2)9-10-22(20)32-3/h4-10,17H,11-16,18H2,1-3H3,(H,25,27)(H,26,30)
InChIKeyVWVYNDKNKZURPX-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.83
Rot. Bonds8

About N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide

N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (PubChem CID 111303059) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
PubChem CID111303059
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C24H33N5O3/c1-25-24(27-12-11-26-23(30)19-7-5-4-6-8-19)29-15-13-28(14-16-29)18-20-17-21(31-2)9-10-22(20)32-3/h4-10,17H,11-16,18H2,1-3H3,(H,25,27)(H,26,30)
InChIKeyVWVYNDKNKZURPX-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-propylpiperazine-1-carboximidamide
CID 111303223
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303104
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 111303247
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111303020
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303544
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
4-[(2,5-dimethoxyphenyl)methyl]-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111303209
4-[(2,5-dimethoxyphenyl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111303527
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111303101

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (CID 111303059) is N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The InChIKey is VWVYNDKNKZURPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-25-24(27-12-11-26-23(30)19-7-5-4-6-8-19)29-15-13-28(14-16-29)18-20-17-21(31-2)9-10-22(20)32-3/h4-10,17H,11-16,18H2,1-3H3,(H,25,27)(H,26,30).
What are the key properties of N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111303059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).