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

C20H26N6O — CID 137161598

IUPAC1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2cc(C)cc(-c3cnn(C)c3)c2)CN(C(C)=O)CC1
InChIInChI=1S/C20H26N6O/c1-13-7-15(16-10-23-25(4)11-16)9-17(8-13)24-20(21)18-12-26(14(2)27)6-5-19(18)22-3/h7-11,22H,5-6,12H2,1-4H3,(H2,21,24)
InChIKeyVPENCLLOCSRRGB-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.11
Rot. Bonds4

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

1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161598) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161598
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2cc(C)cc(-c3cnn(C)c3)c2)CN(C(C)=O)CC1
InChIInChI=1S/C20H26N6O/c1-13-7-15(16-10-23-25(4)11-16)9-17(8-13)24-20(21)18-12-26(14(2)27)6-5-19(18)22-3/h7-11,22H,5-6,12H2,1-4H3,(H2,21,24)
InChIKeyVPENCLLOCSRRGB-UHFFFAOYSA-N
XLogP2.11
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161598) is 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2cc(C)cc(-c3cnn(C)c3)c2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is VPENCLLOCSRRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13-7-15(16-10-23-25(4)11-16)9-17(8-13)24-20(21)18-12-26(14(2)27)6-5-19(18)22-3/h7-11,22H,5-6,12H2,1-4H3,(H2,21,24).
What are the key properties of 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(methylamino)-N'-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).