3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile

C31H29N6O3P — CID 57118447

IUPAC3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H29N6O3P/c32-21-10-22-37-31(34-35-36-37)30(23-25-17-19-27(20-18-25)26-11-4-1-5-12-26)33-24-41(38,39-28-13-6-2-7-14-28)40-29-15-8-3-9-16-29/h1-9,11-20,30,33H,10,22-24H2
InChIKeyHNJIBAMACUPHJX-UHFFFAOYSA-N
MW564.59 g/mol
LogP6.44
Rot. Bonds13

About 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile

3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile (PubChem CID 57118447) has the molecular formula C31H29N6O3P and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
PubChem CID57118447
Molecular FormulaC31H29N6O3P
Molecular Weight564.59 g/mol
Exact Mass564.20
IUPAC Name3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C31H29N6O3P/c32-21-10-22-37-31(34-35-36-37)30(23-25-17-19-27(20-18-25)26-11-4-1-5-12-26)33-24-41(38,39-28-13-6-2-7-14-28)40-29-15-8-3-9-16-29/h1-9,11-20,30,33H,10,22-24H2
InChIKeyHNJIBAMACUPHJX-UHFFFAOYSA-N
XLogP6.44
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[1-(diphenoxyphosphorylmethylamino)-4-phenylbut-3-ynyl]tetrazol-1-yl]propanenitrile
CID 10673321
3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
CID 18618342
tert-butyl N-[(1S)-1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-dibenzofuran-3-ylethyl]carbamate
CID 10788857
2-[[1-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(4-methylphenoxy)ethyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
CID 146657651
2-[[2-(dimethylamino)-2-oxoethoxy]-[[[(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]amino]methyl]phosphoryl]oxy-N,N-dimethylacetamide
CID 54062494
[1-(1-benzyltetrazol-5-yl)-2-phenylethyl]hydrazine
CID 132531197
ethyl (3R)-3-[3-[1-(2-cyanoethyl)tetrazol-5-yl]propanoylamino]-4-(4-phenylphenyl)butanoate;(3R)-4-(4-phenylphenyl)-3-[3-(2H-tetrazol-5-yl)propanoylamino]butanoic acid
CID 159814505
N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
CID 10672147
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
(1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
CID 10576990
3-[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-1-yl]propanenitrile
CID 10660519
(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 54260471

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile (CID 57118447) is 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile is N#CCCn1nnnc1C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
The InChIKey is HNJIBAMACUPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N6O3P/c32-21-10-22-37-31(34-35-36-37)30(23-25-17-19-27(20-18-25)26-11-4-1-5-12-26)33-24-41(38,39-28-13-6-2-7-14-28)40-29-15-8-3-9-16-29/h1-9,11-20,30,33H,10,22-24H2.
What are the key properties of 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile has a molecular weight of 564.59 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(diphenoxyphosphorylmethylamino)-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 57118447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).