formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide

C21H28N4O3 — CID 171688369

IUPACformic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide
SMILESCNC(=O)c1cccc(C2CN(Cc3ncccc3C)CCN2C)c1.O=CO
InChIInChI=1S/C20H26N4O.CH2O2/c1-15-6-5-9-22-18(15)13-24-11-10-23(3)19(14-24)16-7-4-8-17(12-16)20(25)21-2;2-1-3/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,21,25);1H,(H,2,3)
InChIKeyNHMRHQBUANYTOM-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.94
Rot. Bonds4

About formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide

formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide (PubChem CID 171688369) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide.

Molecular Properties

Compound Nameformic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide
PubChem CID171688369
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameformic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide
SMILESCNC(=O)c1cccc(C2CN(Cc3ncccc3C)CCN2C)c1.O=CO
InChIInChI=1S/C20H26N4O.CH2O2/c1-15-6-5-9-22-18(15)13-24-11-10-23(3)19(14-24)16-7-4-8-17(12-16)20(25)21-2;2-1-3/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,21,25);1H,(H,2,3)
InChIKeyNHMRHQBUANYTOM-UHFFFAOYSA-N
XLogP1.94
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide?
The IUPAC name of formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide (CID 171688369) is formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide.
What is the SMILES notation for formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide?
The canonical SMILES for formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide is CNC(=O)c1cccc(C2CN(Cc3ncccc3C)CCN2C)c1.O=CO.
What is the InChIKey of formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide?
The InChIKey is NHMRHQBUANYTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.CH2O2/c1-15-6-5-9-22-18(15)13-24-11-10-23(3)19(14-24)16-7-4-8-17(12-16)20(25)21-2;2-1-3/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,21,25);1H,(H,2,3).
What are the key properties of formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide?
formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide has a molecular weight of 384.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-3-[1-methyl-4-[(3-methyl-2-pyridinyl)methyl]piperazin-2-yl]benzamide is sourced from PubChem (CID 171688369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).