N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide

C19H25N7O — CID 111205342

IUPACN-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N7O/c1-20-18(24-11-10-21-17(27)16-6-3-2-4-7-16)25-12-14-26(15-13-25)19-22-8-5-9-23-19/h2-9H,10-15H2,1H3,(H,20,24)(H,21,27)
InChIKeyRGJKIWTUGGZBQF-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.60
Rot. Bonds5

About N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide

N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide (PubChem CID 111205342) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
PubChem CID111205342
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC NameN-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N7O/c1-20-18(24-11-10-21-17(27)16-6-3-2-4-7-16)25-12-14-26(15-13-25)19-22-8-5-9-23-19/h2-9H,10-15H2,1H3,(H,20,24)(H,21,27)
InChIKeyRGJKIWTUGGZBQF-UHFFFAOYSA-N
XLogP0.60
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.60
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

N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
3,4-dichloro-N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111207859
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119130742
N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207635
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111220169
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide;hydroiodide
CID 119130741
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
CID 111205580
N-methyl-3-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111207193
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide (CID 111205342) is N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
The InChIKey is RGJKIWTUGGZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-20-18(24-11-10-21-17(27)16-6-3-2-4-7-16)25-12-14-26(15-13-25)19-22-8-5-9-23-19/h2-9H,10-15H2,1H3,(H,20,24)(H,21,27).
What are the key properties of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide has a molecular weight of 367.46 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111205342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).