1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide

C22H33N5O — CID 139399044

IUPAC1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CCCN(C)C2)=C(/C(N)=N/c2cccc(C)c2)C1
InChIInChI=1S/C22H33N5O/c1-16-6-4-8-19(12-16)25-22(23)20-15-27(17(2)28)11-9-21(20)24-13-18-7-5-10-26(3)14-18/h4,6,8,12,18,24H,5,7,9-11,13-15H2,1-3H3,(H2,23,25)
InChIKeyXOCBCSJUQDKRQZ-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.42
Rot. Bonds5

About 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139399044) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID139399044
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CCCN(C)C2)=C(/C(N)=N/c2cccc(C)c2)C1
InChIInChI=1S/C22H33N5O/c1-16-6-4-8-19(12-16)25-22(23)20-15-27(17(2)28)11-9-21(20)24-13-18-7-5-10-26(3)14-18/h4,6,8,12,18,24H,5,7,9-11,13-15H2,1-3H3,(H2,23,25)
InChIKeyXOCBCSJUQDKRQZ-UHFFFAOYSA-N
XLogP2.42
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139399044) is 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CCCN(C)C2)=C(/C(N)=N/c2cccc(C)c2)C1.
What is the InChIKey of 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is XOCBCSJUQDKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-16-6-4-8-19(12-16)25-22(23)20-15-27(17(2)28)11-9-21(20)24-13-18-7-5-10-26(3)14-18/h4,6,8,12,18,24H,5,7,9-11,13-15H2,1-3H3,(H2,23,25).
What are the key properties of 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 383.54 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-(3-methylphenyl)-4-[(1-methylpiperidin-3-yl)methylamino]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139399044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).