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

C25H24N5O4P — CID 10576990

IUPAC(1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
SMILESCOc1ccccc1C#CC[C@H](NCP(=O)(Oc1ccccc1)Oc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C25H24N5O4P/c1-32-24-18-9-8-11-20(24)12-10-17-23(25-27-29-30-28-25)26-19-35(31,33-21-13-4-2-5-14-21)34-22-15-6-3-7-16-22/h2-9,11,13-16,18,23,26H,17,19H2,1H3,(H,27,28,29,30)/t23-/m0/s1
InChIKeyWWLIBCHBQCBCDJ-QHCPKHFHSA-N
MW489.47 g/mol
LogP4.59
Rot. Bonds10

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

(1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine (PubChem CID 10576990) has the molecular formula C25H24N5O4P and a molecular weight of 489.47 g/mol. Its IUPAC name is (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name(1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
PubChem CID10576990
Molecular FormulaC25H24N5O4P
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name(1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
SMILESCOc1ccccc1C#CC[C@H](NCP(=O)(Oc1ccccc1)Oc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C25H24N5O4P/c1-32-24-18-9-8-11-20(24)12-10-17-23(25-27-29-30-28-25)26-19-35(31,33-21-13-4-2-5-14-21)34-22-15-6-3-7-16-22/h2-9,11,13-16,18,23,26H,17,19H2,1H3,(H,27,28,29,30)/t23-/m0/s1
InChIKeyWWLIBCHBQCBCDJ-QHCPKHFHSA-N
XLogP4.59
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(diphenoxyphosphorylmethyl)-4-(4-methylphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine
CID 10672147
3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile
CID 10815946
(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
CID 10693701
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
2-[[2-(dimethylamino)-2-oxoethoxy]-[[[(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]amino]methyl]phosphoryl]oxy-N,N-dimethylacetamide
CID 54062494
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
3-methoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549199
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
CID 90553197
(2S)-2-(diphenoxyphosphorylmethylamino)-3-(3-methoxy-4-phenylphenyl)propanoic acid
CID 54260471
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
The IUPAC name of (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine (CID 10576990) is (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine.
What is the SMILES notation for (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
The canonical SMILES for (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine is COc1ccccc1C#CC[C@H](NCP(=O)(Oc1ccccc1)Oc1ccccc1)c1nn[nH]n1.
What is the InChIKey of (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
The InChIKey is WWLIBCHBQCBCDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N5O4P/c1-32-24-18-9-8-11-20(24)12-10-17-23(25-27-29-30-28-25)26-19-35(31,33-21-13-4-2-5-14-21)34-22-15-6-3-7-16-22/h2-9,11,13-16,18,23,26H,17,19H2,1H3,(H,27,28,29,30)/t23-/m0/s1.
What are the key properties of (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine?
(1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine has a molecular weight of 489.47 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(diphenoxyphosphorylmethyl)-4-(2-methoxyphenyl)-1-(2H-tetrazol-5-yl)but-3-yn-1-amine is sourced from PubChem (CID 10576990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).