[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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Related Compounds

methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate
CID 23940373
[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
CID 23884738
N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 23848555
N-[(3-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,3-dimethylbutanamide
CID 23963683
[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
CID 23967358
N-(4-aminocyclohexyl)-N-ethyl-3,3-dimethylbutanamide
CID 79116038
[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
CID 23994313
2-amino-N-[(4-tert-butylphenyl)methyl]-N-cyclopropylacetamide
CID 39360756
N-[2-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-fluorobenzamide
CID 23762344
[4-[[cyclopropyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956569
2-amino-N-cyclopropyl-3,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 76895294
[4-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]phenyl]methylphosphonic acid
CID 23848978

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).