3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

C28H39N5O2 — CID 118548775

IUPAC3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(OCCCC)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C28H39N5O2/c1-2-3-16-35-26-20-32(28(34)33(21-26)25-11-7-10-24(17-25)27(29)30)19-23-12-14-31(15-13-23)18-22-8-5-4-6-9-22/h4-11,17,23,26H,2-3,12-16,18-21H2,1H3,(H3,29,30)
InChIKeyOVJNWAJEUCBEBL-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.31
Rot. Bonds10

About 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118548775) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118548775
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(OCCCC)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C28H39N5O2/c1-2-3-16-35-26-20-32(28(34)33(21-26)25-11-7-10-24(17-25)27(29)30)19-23-12-14-31(15-13-23)18-22-8-5-4-6-9-22/h4-11,17,23,26H,2-3,12-16,18-21H2,1H3,(H3,29,30)
InChIKeyOVJNWAJEUCBEBL-UHFFFAOYSA-N
XLogP4.31
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118548775) is 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(OCCCC)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is OVJNWAJEUCBEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-2-3-16-35-26-20-32(28(34)33(21-26)25-11-7-10-24(17-25)27(29)30)19-23-12-14-31(15-13-23)18-22-8-5-4-6-9-22/h4-11,17,23,26H,2-3,12-16,18-21H2,1H3,(H3,29,30).
What are the key properties of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 477.65 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-5-butoxy-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118548775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).