N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide

C28H31N4O5P — CID 71546039

IUPACN-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide
SMILESCC(=O)N(CCC(n1ccnn1)P(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H31N4O5P/c1-24(33)32(35-21-25-11-5-2-6-12-25)19-17-28(31-20-18-29-30-31)38(34,36-22-26-13-7-3-8-14-26)37-23-27-15-9-4-10-16-27/h2-16,18,20,28H,17,19,21-23H2,1H3
InChIKeyIDBHGLCEFMNANX-UHFFFAOYSA-N
MW534.55 g/mol
LogP5.77
Rot. Bonds14

About N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide

N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide (PubChem CID 71546039) has the molecular formula C28H31N4O5P and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide
PubChem CID71546039
Molecular FormulaC28H31N4O5P
Molecular Weight534.55 g/mol
Exact Mass534.20
IUPAC NameN-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide
SMILESCC(=O)N(CCC(n1ccnn1)P(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H31N4O5P/c1-24(33)32(35-21-25-11-5-2-6-12-25)19-17-28(31-20-18-29-30-31)38(34,36-22-26-13-7-3-8-14-26)37-23-27-15-9-4-10-16-27/h2-16,18,20,28H,17,19,21-23H2,1H3
InChIKeyIDBHGLCEFMNANX-UHFFFAOYSA-N
XLogP5.77
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dichlorophenyl)-3-dimethylphosphorylpropyl]-N-phenylmethoxyacetamide
CID 174340138
N-(3-diethoxyphosphoryl-3-thiophen-2-ylpropyl)-N-phenylmethoxyacetamide
CID 16664922
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
N-(3-oxopropyl)-N-phenylmethoxyacetamide
CID 71545702
N-phenylmethoxyacetohydrazide
CID 174450270
(1S)-1-bis(phenylmethoxy)phosphoryl-2-methylpropan-1-amine
CID 134924285
5-[acetyl(phenylmethoxy)amino]-N-[5-[4-cyanobutyl(phenylmethoxy)amino]-5-oxopentyl]-N-phenylmethoxypentanamide
CID 10100838
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890
tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
CID 46867284
4-[(Z)-3-[acetyl(phenylmethoxy)amino]-1-diethoxyphosphorylprop-1-enyl]benzamide
CID 16664685
N-hydroxy-N-phenylmethoxyacetamide
CID 173249339
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609

Frequently Asked Questions

What is the IUPAC name of N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide?
The IUPAC name of N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide (CID 71546039) is N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide.
What is the SMILES notation for N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide?
The canonical SMILES for N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide is CC(=O)N(CCC(n1ccnn1)P(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide?
The InChIKey is IDBHGLCEFMNANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N4O5P/c1-24(33)32(35-21-25-11-5-2-6-12-25)19-17-28(31-20-18-29-30-31)38(34,36-22-26-13-7-3-8-14-26)37-23-27-15-9-4-10-16-27/h2-16,18,20,28H,17,19,21-23H2,1H3.
What are the key properties of N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide?
N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide has a molecular weight of 534.55 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bis(phenylmethoxy)phosphoryl-3-(triazol-1-yl)propyl]-N-phenylmethoxyacetamide is sourced from PubChem (CID 71546039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).