N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide

C20H27N7O — CID 111206154

IUPACN-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27N7O/c1-21-19(23-10-5-9-22-18(28)17-7-3-2-4-8-17)26-13-15-27(16-14-26)20-24-11-6-12-25-20/h2-4,6-8,11-12H,5,9-10,13-16H2,1H3,(H,21,23)(H,22,28)
InChIKeyNYOHMMHAVYKWNB-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.99
Rot. Bonds6

About N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide

N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide (PubChem CID 111206154) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
PubChem CID111206154
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC NameN-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27N7O/c1-21-19(23-10-5-9-22-18(28)17-7-3-2-4-8-17)26-13-15-27(16-14-26)20-24-11-6-12-25-20/h2-4,6-8,11-12H,5,9-10,13-16H2,1H3,(H,21,23)(H,22,28)
InChIKeyNYOHMMHAVYKWNB-UHFFFAOYSA-N
XLogP0.99
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.99
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-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
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-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
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
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
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
N'-methyl-N-(4-phenylmethoxybutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206915
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide (CID 111206154) is N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide is C/N=C(\NCCCNC(=O)c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide?
The InChIKey is NYOHMMHAVYKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-21-19(23-10-5-9-22-18(28)17-7-3-2-4-8-17)26-13-15-27(16-14-26)20-24-11-6-12-25-20/h2-4,6-8,11-12H,5,9-10,13-16H2,1H3,(H,21,23)(H,22,28).
What are the key properties of N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide?
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide has a molecular weight of 381.48 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111206154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).