N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine

C25H24N5O3P — CID 10672147

IUPACN-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
SMILESCc1ccc(C#CCC(NCP(=O)(Oc2ccccc2)Oc2ccccc2)c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N5O3P/c1-20-15-17-21(18-16-20)9-8-14-24(25-27-29-30-28-25)26-19-34(31,32-22-10-4-2-5-11-22)33-23-12-6-3-7-13-23/h2-7,10-13,15-18,24,26H,14,19H2,1H3,(H,27,28,29,30)
InChIKeyGZEANVDNIIMRGJ-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.89
Rot. Bonds9

About N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine

N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine (PubChem CID 10672147) has the molecular formula C25H24N5O3P and a molecular weight of 473.47 g/mol. Its IUPAC name is N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
PubChem CID10672147
Molecular FormulaC25H24N5O3P
Molecular Weight473.47 g/mol
Exact Mass473.16
IUPAC NameN-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
SMILESCc1ccc(C#CCC(NCP(=O)(Oc2ccccc2)Oc2ccccc2)c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N5O3P/c1-20-15-17-21(18-16-20)9-8-14-24(25-27-29-30-28-25)26-19-34(31,32-22-10-4-2-5-11-22)33-23-12-6-3-7-13-23/h2-7,10-13,15-18,24,26H,14,19H2,1H3,(H,27,28,29,30)
InChIKeyGZEANVDNIIMRGJ-UHFFFAOYSA-N
XLogP4.89
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
The IUPAC name of N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine (CID 10672147) is N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine.
What is the SMILES notation for N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
The canonical SMILES for N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine is Cc1ccc(C#CCC(NCP(=O)(Oc2ccccc2)Oc2ccccc2)c2nn[nH]n2)cc1.
What is the InChIKey of N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
The InChIKey is GZEANVDNIIMRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N5O3P/c1-20-15-17-21(18-16-20)9-8-14-24(25-27-29-30-28-25)26-19-34(31,32-22-10-4-2-5-11-22)33-23-12-6-3-7-13-23/h2-7,10-13,15-18,24,26H,14,19H2,1H3,(H,27,28,29,30).
What are the key properties of N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine has a molecular weight of 473.47 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine is sourced from PubChem (CID 10672147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).