[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid

C22H28N3O3P — CID 23994313

IUPAC[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
SMILESN#Cc1ccc(CN(Cc2ccc(CP(=O)(O)O)cc2)C2CCC(N)CC2)cc1
InChIInChI=1S/C22H28N3O3P/c23-13-17-1-3-18(4-2-17)14-25(22-11-9-21(24)10-12-22)15-19-5-7-20(8-6-19)16-29(26,27)28/h1-8,21-22H,9-12,14-16,24H2,(H2,26,27,28)
InChIKeyQDSXECGJUYPKKZ-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.51
Rot. Bonds7

About [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid

[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid (PubChem CID 23994313) has the molecular formula C22H28N3O3P and a molecular weight of 413.46 g/mol. Its IUPAC name is [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
PubChem CID23994313
Molecular FormulaC22H28N3O3P
Molecular Weight413.46 g/mol
Exact Mass413.19
IUPAC Name[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
SMILESN#Cc1ccc(CN(Cc2ccc(CP(=O)(O)O)cc2)C2CCC(N)CC2)cc1
InChIInChI=1S/C22H28N3O3P/c23-13-17-1-3-18(4-2-17)14-25(22-11-9-21(24)10-12-22)15-19-5-7-20(8-6-19)16-29(26,27)28/h1-8,21-22H,9-12,14-16,24H2,(H2,26,27,28)
InChIKeyQDSXECGJUYPKKZ-UHFFFAOYSA-N
XLogP3.51
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid 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-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid (CID 23994313) is [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid is N#Cc1ccc(CN(Cc2ccc(CP(=O)(O)O)cc2)C2CCC(N)CC2)cc1.
What is the InChIKey of [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
The InChIKey is QDSXECGJUYPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O3P/c23-13-17-1-3-18(4-2-17)14-25(22-11-9-21(24)10-12-22)15-19-5-7-20(8-6-19)16-29(26,27)28/h1-8,21-22H,9-12,14-16,24H2,(H2,26,27,28).
What are the key properties of [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid?
[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid has a molecular weight of 413.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 23994313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).