[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'}

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Related Compounds

[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
CID 23967358
[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
CID 23884738
[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
CID 23731868
4-[[(2-amino-1,3-thiazol-4-yl)methyl-cyclopropylamino]methyl]benzonitrile
CID 167932096
3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
CID 82330003
benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
CID 23906844
[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid
CID 23848978
4-[[(4-aminocyclohexyl)-ethylamino]methyl]benzamide
CID 79115625
4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78983163
N-(4-cyanophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770129
N-(4-cyanophenyl)-3-[[cyclopropyl-[(3,4-difluorophenyl)methyl]amino]methyl]benzamide
CID 90242500
4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile
CID 79122853

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).