4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine

C24H31N2O6P — CID 24986208

IUPAC4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine
SMILESCCOP(=O)(CC#CCN(C)C(COCc1ccccc1)c1cccc([N+](=O)[O-])c1)OCC
InChIInChI=1S/C24H31N2O6P/c1-4-31-33(29,32-5-2)17-10-9-16-25(3)24(20-30-19-21-12-7-6-8-13-21)22-14-11-15-23(18-22)26(27)28/h6-8,11-15,18,24H,4-5,16-17,19-20H2,1-3H3
InChIKeyRDWIVNLCCPZDOF-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.05
Rot. Bonds13

About 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine

4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine (PubChem CID 24986208) has the molecular formula C24H31N2O6P and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine.

Molecular Properties

Compound Name4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine
PubChem CID24986208
Molecular FormulaC24H31N2O6P
Molecular Weight474.49 g/mol
Exact Mass474.19
IUPAC Name4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine
SMILESCCOP(=O)(CC#CCN(C)C(COCc1ccccc1)c1cccc([N+](=O)[O-])c1)OCC
InChIInChI=1S/C24H31N2O6P/c1-4-31-33(29,32-5-2)17-10-9-16-25(3)24(20-30-19-21-12-7-6-8-13-21)22-14-11-15-23(18-22)26(27)28/h6-8,11-15,18,24H,4-5,16-17,19-20H2,1-3H3
InChIKeyRDWIVNLCCPZDOF-UHFFFAOYSA-N
XLogP5.05
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
diethyl (3-nitrophenyl) phosphate
CID 521179
1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine
CID 82042716
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine?
The IUPAC name of 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine (CID 24986208) is 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine.
What is the SMILES notation for 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine?
The canonical SMILES for 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine is CCOP(=O)(CC#CCN(C)C(COCc1ccccc1)c1cccc([N+](=O)[O-])c1)OCC.
What is the InChIKey of 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine?
The InChIKey is RDWIVNLCCPZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O6P/c1-4-31-33(29,32-5-2)17-10-9-16-25(3)24(20-30-19-21-12-7-6-8-13-21)22-14-11-15-23(18-22)26(27)28/h6-8,11-15,18,24H,4-5,16-17,19-20H2,1-3H3.
What are the key properties of 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine?
4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine has a molecular weight of 474.49 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine is sourced from PubChem (CID 24986208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).