dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide

C17H17ClK2NO5P — CID 58062257

IUPACdipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
SMILESO=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccc(Cl)cc2)c1.[K+].[K+]
InChIInChI=1S/C17H19ClNO5P.2K/c18-14-6-8-15(9-7-14)24-16-5-1-3-13(11-16)4-2-10-19-17(20)12-25(21,22)23;;/h1,3,5-9,11H,2,4,10,12H2,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2
InChIKeyNFAIEJMZDIAUEY-UHFFFAOYSA-L
MW459.95 g/mol
LogP-3.90
Rot. Bonds8

About dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide

dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide (PubChem CID 58062257) has the molecular formula C17H17ClK2NO5P and a molecular weight of 459.95 g/mol. Its IUPAC name is dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide.

Molecular Properties

Compound Namedipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
PubChem CID58062257
Molecular FormulaC17H17ClK2NO5P
Molecular Weight459.95 g/mol
Exact Mass458.98
IUPAC Namedipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
SMILESO=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccc(Cl)cc2)c1.[K+].[K+]
InChIInChI=1S/C17H19ClNO5P.2K/c18-14-6-8-15(9-7-14)24-16-5-1-3-13(11-16)4-2-10-19-17(20)12-25(21,22)23;;/h1,3,5-9,11H,2,4,10,12H2,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2
InChIKeyNFAIEJMZDIAUEY-UHFFFAOYSA-L
XLogP-3.90
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 5-3.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 91935111
dipotassium;hydride;[2-oxo-2-[3-(3-phenoxyphenyl)propylamino]ethyl]phosphonic acid
CID 173007799
N-[3-(3-phenoxyphenyl)propyl]propanamide
CID 58062216
O-[3-[3-(4-chlorophenoxy)phenyl]propyl]hydroxylamine
CID 70328093
[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid
CID 66680025
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 95172596
2-(4-chlorophenoxy)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 1370971
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30228919
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
2-(2,5-dimethylphenyl)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 38002281
N-(3-aminopropyl)-2-[3-[(3-chlorophenyl)methoxy]phenyl]acetamide
CID 119405733
N-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)propanamide
CID 34409690

Frequently Asked Questions

What is the IUPAC name of dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide?
The IUPAC name of dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide (CID 58062257) is dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide.
What is the SMILES notation for dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide?
The canonical SMILES for dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide is O=C(CP(=O)([O-])[O-])NCCCc1cccc(Oc2ccc(Cl)cc2)c1.[K+].[K+].
What is the InChIKey of dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide?
The InChIKey is NFAIEJMZDIAUEY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H19ClNO5P.2K/c18-14-6-8-15(9-7-14)24-16-5-1-3-13(11-16)4-2-10-19-17(20)12-25(21,22)23;;/h1,3,5-9,11H,2,4,10,12H2,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2.
What are the key properties of dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide?
dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide has a molecular weight of 459.95 g/mol, XLogP of -3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide is sourced from PubChem (CID 58062257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).