[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid

C16H21N2O5P — CID 91364443

IUPAC[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
SMILESCCOc1cc(C(CNc2cccnc2)P(=O)(O)O)cc(C)c1O
InChIInChI=1S/C16H21N2O5P/c1-3-23-14-8-12(7-11(2)16(14)19)15(24(20,21)22)10-18-13-5-4-6-17-9-13/h4-9,15,18-19H,3,10H2,1-2H3,(H2,20,21,22)
InChIKeyPAYHUUOEXQACMP-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.83
Rot. Bonds7

About [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid

[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid (PubChem CID 91364443) has the molecular formula C16H21N2O5P and a molecular weight of 352.33 g/mol. Its IUPAC name is [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
PubChem CID91364443
Molecular FormulaC16H21N2O5P
Molecular Weight352.33 g/mol
Exact Mass352.12
IUPAC Name[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
SMILESCCOc1cc(C(CNc2cccnc2)P(=O)(O)O)cc(C)c1O
InChIInChI=1S/C16H21N2O5P/c1-3-23-14-8-12(7-11(2)16(14)19)15(24(20,21)22)10-18-13-5-4-6-17-9-13/h4-9,15,18-19H,3,10H2,1-2H3,(H2,20,21,22)
InChIKeyPAYHUUOEXQACMP-UHFFFAOYSA-N
XLogP2.83
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxy-3,5-dimethylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059148
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
CID 87871788
4-[2-di(propan-2-yloxy)phosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethylphenol
CID 10158246
N-(2-methylbutyl)pyridin-3-amine
CID 43200734
2-ethoxy-4-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 15943881
3-methyl-4-(propylamino)-N-pyridin-3-ylbenzamide
CID 63210058
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824
[4-[2-diethoxyphosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethoxyphenyl]methanol
CID 10180695
3-chloro-4-ethoxy-5-methoxy-N-pyridin-3-ylbenzamide
CID 25343284
[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
CID 141059145
N-[3-[(2-ethoxyphenyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 7311959

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The IUPAC name of [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid (CID 91364443) is [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid is CCOc1cc(C(CNc2cccnc2)P(=O)(O)O)cc(C)c1O.
What is the InChIKey of [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The InChIKey is PAYHUUOEXQACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O5P/c1-3-23-14-8-12(7-11(2)16(14)19)15(24(20,21)22)10-18-13-5-4-6-17-9-13/h4-9,15,18-19H,3,10H2,1-2H3,(H2,20,21,22).
What are the key properties of [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
[1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid has a molecular weight of 352.33 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-4-hydroxy-5-methylphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid is sourced from PubChem (CID 91364443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).