4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide

C12H19N5 — CID 55156475

IUPAC4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N2CCCN(C)CC2)ccn1
InChIInChI=1S/C12H19N5/c1-16-5-2-6-17(8-7-16)10-3-4-15-11(9-10)12(13)14/h3-4,9H,2,5-8H2,1H3,(H3,13,14)
InChIKeyAKBNKEOITRQFPH-UHFFFAOYSA-N
MW233.32 g/mol
LogP0.51
Rot. Bonds2

About 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide

4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide (PubChem CID 55156475) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide
PubChem CID55156475
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N2CCCN(C)CC2)ccn1
InChIInChI=1S/C12H19N5/c1-16-5-2-6-17(8-7-16)10-3-4-15-11(9-10)12(13)14/h3-4,9H,2,5-8H2,1H3,(H3,13,14)
InChIKeyAKBNKEOITRQFPH-UHFFFAOYSA-N
XLogP0.51
TPSA69.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 50.51
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 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide (CID 55156475) is 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide is [H]/N=C(\N)c1cc(N2CCCN(C)CC2)ccn1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide?
The InChIKey is AKBNKEOITRQFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-16-5-2-6-17(8-7-16)10-3-4-15-11(9-10)12(13)14/h3-4,9H,2,5-8H2,1H3,(H3,13,14).
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide?
4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide has a molecular weight of 233.32 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboximidamide is sourced from PubChem (CID 55156475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).