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

C20H26N6O — CID 111221389

IUPACN-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26N6O/c1-16(27)24-18-7-5-6-17(14-18)15-23-20(21-2)26-12-10-25(11-13-26)19-8-3-4-9-22-19/h3-9,14H,10-13,15H2,1-2H3,(H,21,23)(H,24,27)
InChIKeyJNZANZUANUXHLS-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.94
Rot. Bonds4

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

N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111221389) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111221389
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC NameN-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H26N6O/c1-16(27)24-18-7-5-6-17(14-18)15-23-20(21-2)26-12-10-25(11-13-26)19-8-3-4-9-22-19/h3-9,14H,10-13,15H2,1-2H3,(H,21,23)(H,24,27)
InChIKeyJNZANZUANUXHLS-UHFFFAOYSA-N
XLogP1.94
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478
N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111219946
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219559
N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221392
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
4-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111219588
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219814
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111218994
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111218928
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide (CID 111221389) is N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide is C/N=C(\NCc1cccc(NC(C)=O)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is JNZANZUANUXHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-16(27)24-18-7-5-6-17(14-18)15-23-20(21-2)26-12-10-25(11-13-26)19-8-3-4-9-22-19/h3-9,14H,10-13,15H2,1-2H3,(H,21,23)(H,24,27).
What are the key properties of N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide?
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 366.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111221389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).