2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate

C27H41N2O6P — CID 168720699

IUPAC2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCOc1cccc(CCC(=O)N(CCOP(=O)(O)O)Cc2ccncc2)c1
InChIInChI=1S/C27H41N2O6P/c1-2-3-4-5-6-7-8-9-20-34-26-12-10-11-24(22-26)13-14-27(30)29(19-21-35-36(31,32)33)23-25-15-17-28-18-16-25/h10-12,15-18,22H,2-9,13-14,19-21,23H2,1H3,(H2,31,32,33)
InChIKeyVHNQUMGTCAIAGR-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.67
Rot. Bonds19

About 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate

2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate (PubChem CID 168720699) has the molecular formula C27H41N2O6P and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate
PubChem CID168720699
Molecular FormulaC27H41N2O6P
Molecular Weight520.61 g/mol
Exact Mass520.27
IUPAC Name2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCOc1cccc(CCC(=O)N(CCOP(=O)(O)O)Cc2ccncc2)c1
InChIInChI=1S/C27H41N2O6P/c1-2-3-4-5-6-7-8-9-20-34-26-12-10-11-24(22-26)13-14-27(30)29(19-21-35-36(31,32)33)23-25-15-17-28-18-16-25/h10-12,15-18,22H,2-9,13-14,19-21,23H2,1H3,(H2,31,32,33)
InChIKeyVHNQUMGTCAIAGR-UHFFFAOYSA-N
XLogP5.67
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
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

azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid
CID 175900304
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
4-(3-pentadecylphenoxy)butanamide
CID 22354511
2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate
CID 168720688
2-(3-octoxyphenyl)ethanol
CID 141227544
N-[(4-chlorophenyl)methyl]-N-pentyl-3-pyridin-3-ylpropanamide
CID 78807864
N-methyl-N-(3-phenoxypropyl)-3-pyridin-4-ylpropanamide
CID 60508904
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
3-(3-methoxyphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 60558316

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate (CID 168720699) is 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate is CCCCCCCCCCOc1cccc(CCC(=O)N(CCOP(=O)(O)O)Cc2ccncc2)c1.
What is the InChIKey of 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate?
The InChIKey is VHNQUMGTCAIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N2O6P/c1-2-3-4-5-6-7-8-9-20-34-26-12-10-11-24(22-26)13-14-27(30)29(19-21-35-36(31,32)33)23-25-15-17-28-18-16-25/h10-12,15-18,22H,2-9,13-14,19-21,23H2,1H3,(H2,31,32,33).
What are the key properties of 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate?
2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 520.61 g/mol, XLogP of 5.67, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 168720699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).