3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

C23H29N5O — CID 15870101

IUPAC3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C23H29N5O/c24-22(25)19-8-4-9-21(16-19)28-13-5-12-27(23(28)29)20-10-14-26(15-11-20)17-18-6-2-1-3-7-18/h1-4,6-9,16,20H,5,10-15,17H2,(H3,24,25)
InChIKeyWQVRWEUKPWWBBM-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.27
Rot. Bonds5

About 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 15870101) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID15870101
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C23H29N5O/c24-22(25)19-8-4-9-21(16-19)28-13-5-12-27(23(28)29)20-10-14-26(15-11-20)17-18-6-2-1-3-7-18/h1-4,6-9,16,20H,5,10-15,17H2,(H3,24,25)
InChIKeyWQVRWEUKPWWBBM-UHFFFAOYSA-N
XLogP3.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 15870101) is 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is WQVRWEUKPWWBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c24-22(25)19-8-4-9-21(16-19)28-13-5-12-27(23(28)29)20-10-14-26(15-11-20)17-18-6-2-1-3-7-18/h1-4,6-9,16,20H,5,10-15,17H2,(H3,24,25).
What are the key properties of 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 391.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 15870101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).