[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid

C20H33N2O4P — CID 23731868

IUPAC[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
SMILESCC(C)(C)CC(=O)N(Cc1ccc(CP(=O)(O)O)cc1)C1CCC(N)CC1
InChIInChI=1S/C20H33N2O4P/c1-20(2,3)12-19(23)22(18-10-8-17(21)9-11-18)13-15-4-6-16(7-5-15)14-27(24,25)26/h4-7,17-18H,8-14,21H2,1-3H3,(H2,24,25,26)
InChIKeyXVESKHIEFSEQJT-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.40
Rot. Bonds6

About [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid

[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid (PubChem CID 23731868) has the molecular formula C20H33N2O4P and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
PubChem CID23731868
Molecular FormulaC20H33N2O4P
Molecular Weight396.47 g/mol
Exact Mass396.22
IUPAC Name[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
SMILESCC(C)(C)CC(=O)N(Cc1ccc(CP(=O)(O)O)cc1)C1CCC(N)CC1
InChIInChI=1S/C20H33N2O4P/c1-20(2,3)12-19(23)22(18-10-8-17(21)9-11-18)13-15-4-6-16(7-5-15)14-27(24,25)26/h4-7,17-18H,8-14,21H2,1-3H3,(H2,24,25,26)
InChIKeyXVESKHIEFSEQJT-UHFFFAOYSA-N
XLogP3.40
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid (CID 23731868) is [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid is CC(C)(C)CC(=O)N(Cc1ccc(CP(=O)(O)O)cc1)C1CCC(N)CC1.
What is the InChIKey of [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid?
The InChIKey is XVESKHIEFSEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O4P/c1-20(2,3)12-19(23)22(18-10-8-17(21)9-11-18)13-15-4-6-16(7-5-15)14-27(24,25)26/h4-7,17-18H,8-14,21H2,1-3H3,(H2,24,25,26).
What are the key properties of [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid?
[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid has a molecular weight of 396.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 23731868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).