cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid

C20H34NO5P — CID 67741808

IUPACcyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILESCOc1ccc(OC)c(C(C)NC[C@@H](O)CP(=O)(O)CC2CCCCC2)c1
InChIInChI=1S/C20H34NO5P/c1-15(19-11-18(25-2)9-10-20(19)26-3)21-12-17(22)14-27(23,24)13-16-7-5-4-6-8-16/h9-11,15-17,21-22H,4-8,12-14H2,1-3H3,(H,23,24)/t15?,17-/m1/s1
InChIKeyPQHDVXOODGTCAK-OMOCHNIRSA-N
MW399.47 g/mol
LogP3.57
Rot. Bonds10

About cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid

cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid (PubChem CID 67741808) has the molecular formula C20H34NO5P and a molecular weight of 399.47 g/mol. Its IUPAC name is cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
PubChem CID67741808
Molecular FormulaC20H34NO5P
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Namecyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILESCOc1ccc(OC)c(C(C)NC[C@@H](O)CP(=O)(O)CC2CCCCC2)c1
InChIInChI=1S/C20H34NO5P/c1-15(19-11-18(25-2)9-10-20(19)26-3)21-12-17(22)14-27(23,24)13-16-7-5-4-6-8-16/h9-11,15-17,21-22H,4-8,12-14H2,1-3H3,(H,23,24)/t15?,17-/m1/s1
InChIKeyPQHDVXOODGTCAK-OMOCHNIRSA-N
XLogP3.57
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18981790
cyclohexylmethyl-[(2R)-3-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 67682362
1-[1-(2,5-dimethoxyphenyl)ethylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904967
lithium;3-[(1S)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid;hydride
CID 173300067
4-cyclohexyl-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 85020035
3-[1-(2,5-dimethoxyphenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778618
cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid
CID 68891174
2-cyclohexylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 60608736
cyclohexylmethyl-[2-hydroxy-3-[(6-methoxy-3-pyridinyl)methylamino]propyl]phosphinic acid
CID 68531106
2-(cyclopentylmethoxy)-1-(2,5-dimethoxyphenyl)ethanol
CID 66321390
1-cyclopentyl-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 42928160
2-[cyclohexyl-(2,5-dimethoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 70442578

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The IUPAC name of cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid (CID 67741808) is cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid.
What is the SMILES notation for cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The canonical SMILES for cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid is COc1ccc(OC)c(C(C)NC[C@@H](O)CP(=O)(O)CC2CCCCC2)c1.
What is the InChIKey of cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The InChIKey is PQHDVXOODGTCAK-OMOCHNIRSA-N. The full InChI is InChI=1S/C20H34NO5P/c1-15(19-11-18(25-2)9-10-20(19)26-3)21-12-17(22)14-27(23,24)13-16-7-5-4-6-8-16/h9-11,15-17,21-22H,4-8,12-14H2,1-3H3,(H,23,24)/t15?,17-/m1/s1.
What are the key properties of cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid has a molecular weight of 399.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(2R)-3-[1-(2,5-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]phosphinic acid is sourced from PubChem (CID 67741808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).