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

C21H28N6O — CID 111220169

IUPAC3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H28N6O/c1-17-6-5-7-18(16-17)20(28)24-10-11-25-21(22-2)27-14-12-26(13-15-27)19-8-3-4-9-23-19/h3-9,16H,10-15H2,1-2H3,(H,22,25)(H,24,28)
InChIKeyHSUCMPDDQZMGHM-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.52
Rot. Bonds5

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

3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide (PubChem CID 111220169) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
PubChem CID111220169
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H28N6O/c1-17-6-5-7-18(16-17)20(28)24-10-11-25-21(22-2)27-14-12-26(13-15-27)19-8-3-4-9-23-19/h3-9,16H,10-15H2,1-2H3,(H,22,25)(H,24,28)
InChIKeyHSUCMPDDQZMGHM-UHFFFAOYSA-N
XLogP1.52
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111185654
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111219555
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'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112848
N'-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220005
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 111168079
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide (CID 111220169) is 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1cccc(C)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
The InChIKey is HSUCMPDDQZMGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-17-6-5-7-18(16-17)20(28)24-10-11-25-21(22-2)27-14-12-26(13-15-27)19-8-3-4-9-23-19/h3-9,16H,10-15H2,1-2H3,(H,22,25)(H,24,28).
What are the key properties of 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide?
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide has a molecular weight of 380.50 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111220169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).