2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile

C23H28N3O5P — CID 141205137

IUPAC2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C23H28N3O5P/c1-17(2)30-32(29,31-18(3)4)25(16-20-10-7-6-8-11-20)23(19(5)15-24)21-12-9-13-22(14-21)26(27)28/h6-14,17-18,23H,5,16H2,1-4H3
InChIKeyIDXMIRYGLHDNHC-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.18
Rot. Bonds11

About 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile

2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile (PubChem CID 141205137) has the molecular formula C23H28N3O5P and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile
PubChem CID141205137
Molecular FormulaC23H28N3O5P
Molecular Weight457.47 g/mol
Exact Mass457.18
IUPAC Name2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile
SMILESC=C(C#N)C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C23H28N3O5P/c1-17(2)30-32(29,31-18(3)4)25(16-20-10-7-6-8-11-20)23(19(5)15-24)21-12-9-13-22(14-21)26(27)28/h6-14,17-18,23H,5,16H2,1-4H3
InChIKeyIDXMIRYGLHDNHC-UHFFFAOYSA-N
XLogP6.18
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
CID 2313843
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
methyl 2-[[2-cyano-1-(3-nitrophenyl)prop-2-enyl]amino]acetate
CID 102283281
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
CID 134942133
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide
CID 166938873

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile?
The IUPAC name of 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile (CID 141205137) is 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile is C=C(C#N)C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile?
The InChIKey is IDXMIRYGLHDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O5P/c1-17(2)30-32(29,31-18(3)4)25(16-20-10-7-6-8-11-20)23(19(5)15-24)21-12-9-13-22(14-21)26(27)28/h6-14,17-18,23H,5,16H2,1-4H3.
What are the key properties of 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile?
2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile has a molecular weight of 457.47 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile is sourced from PubChem (CID 141205137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).