4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide

C21H37NO7P2 — CID 166868032

IUPAC4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1ccc(C(N)=O)cc1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H37NO7P2/c1-14(2)26-30(24,27-15(3)4)20(31(25,28-16(5)6)29-17(7)8)13-18-9-11-19(12-10-18)21(22)23/h9-12,14-17,20H,13H2,1-8H3,(H2,22,23)
InChIKeyIFCPZKDDHDKFNM-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.74
Rot. Bonds13

About 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide (PubChem CID 166868032) has the molecular formula C21H37NO7P2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide.

Molecular Properties

Compound Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide
PubChem CID166868032
Molecular FormulaC21H37NO7P2
Molecular Weight477.48 g/mol
Exact Mass477.20
IUPAC Name4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide
SMILESCC(C)OP(=O)(OC(C)C)C(Cc1ccc(C(N)=O)cc1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C21H37NO7P2/c1-14(2)26-30(24,27-15(3)4)20(31(25,28-16(5)6)29-17(7)8)13-18-9-11-19(12-10-18)21(22)23/h9-12,14-17,20H,13H2,1-8H3,(H2,22,23)
InChIKeyIFCPZKDDHDKFNM-UHFFFAOYSA-N
XLogP5.74
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzoate
CID 90976006
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
4-(3-methylpentan-2-yl)benzamide
CID 126657369
4-N-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46807135
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzamide
CID 43783642
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
4-(3-aminobutylsulfanylmethyl)benzamide
CID 66233693
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 60674315

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide?
The IUPAC name of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide (CID 166868032) is 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide.
What is the SMILES notation for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide?
The canonical SMILES for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide is CC(C)OP(=O)(OC(C)C)C(Cc1ccc(C(N)=O)cc1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide?
The InChIKey is IFCPZKDDHDKFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO7P2/c1-14(2)26-30(24,27-15(3)4)20(31(25,28-16(5)6)29-17(7)8)13-18-9-11-19(12-10-18)21(22)23/h9-12,14-17,20H,13H2,1-8H3,(H2,22,23).
What are the key properties of 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide?
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide has a molecular weight of 477.48 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]benzamide is sourced from PubChem (CID 166868032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).