4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide

C23H32N6 — CID 142208973

IUPAC4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide
SMILES[H]/N=C(\c1cccc(CCCN2CCCCC2)c1)c1cc(/C(N)=N/NC)ccc1N
InChIInChI=1S/C23H32N6/c1-27-28-23(26)19-10-11-21(24)20(16-19)22(25)18-9-5-7-17(15-18)8-6-14-29-12-3-2-4-13-29/h5,7,9-11,15-16,25,27H,2-4,6,8,12-14,24H2,1H3,(H2,26,28)/b25-22+
InChIKeyXBRHNZRTNDVTSB-YYDJUVGSSA-N
MW392.55 g/mol
LogP2.94
Rot. Bonds8

About 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide

4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide (PubChem CID 142208973) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide
PubChem CID142208973
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide
SMILES[H]/N=C(\c1cccc(CCCN2CCCCC2)c1)c1cc(/C(N)=N/NC)ccc1N
InChIInChI=1S/C23H32N6/c1-27-28-23(26)19-10-11-21(24)20(16-19)22(25)18-9-5-7-17(15-18)8-6-14-29-12-3-2-4-13-29/h5,7,9-11,15-16,25,27H,2-4,6,8,12-14,24H2,1H3,(H2,26,28)/b25-22+
InChIKeyXBRHNZRTNDVTSB-YYDJUVGSSA-N
XLogP2.94
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]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 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide?
The IUPAC name of 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide (CID 142208973) is 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide?
The canonical SMILES for 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide is [H]/N=C(\c1cccc(CCCN2CCCCC2)c1)c1cc(/C(N)=N/NC)ccc1N.
What is the InChIKey of 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide?
The InChIKey is XBRHNZRTNDVTSB-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H32N6/c1-27-28-23(26)19-10-11-21(24)20(16-19)22(25)18-9-5-7-17(15-18)8-6-14-29-12-3-2-4-13-29/h5,7,9-11,15-16,25,27H,2-4,6,8,12-14,24H2,1H3,(H2,26,28)/b25-22+.
What are the key properties of 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide?
4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide has a molecular weight of 392.55 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(methylamino)-3-[3-(3-piperidin-1-ylpropyl)benzenecarboximidoyl]benzenecarboximidamide is sourced from PubChem (CID 142208973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).