N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide

C27H32NO2P — CID 163517583

IUPACN-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C(C)(C)C)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32NO2P/c1-6-20(2)28-26(29)24-18-17-21(27(3,4)5)19-25(24)31(30,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-20H,6H2,1-5H3,(H,28,29)
InChIKeyDIBNLRDKGSCQPN-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.15
Rot. Bonds6

About N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide

N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide (PubChem CID 163517583) has the molecular formula C27H32NO2P and a molecular weight of 433.53 g/mol. Its IUPAC name is N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide
PubChem CID163517583
Molecular FormulaC27H32NO2P
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C(C)(C)C)cc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32NO2P/c1-6-20(2)28-26(29)24-18-17-21(27(3,4)5)19-25(24)31(30,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-20H,6H2,1-5H3,(H,28,29)
InChIKeyDIBNLRDKGSCQPN-UHFFFAOYSA-N
XLogP5.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide?
The IUPAC name of N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide (CID 163517583) is N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide.
What is the SMILES notation for N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide?
The canonical SMILES for N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide is CCC(C)NC(=O)c1ccc(C(C)(C)C)cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide?
The InChIKey is DIBNLRDKGSCQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO2P/c1-6-20(2)28-26(29)24-18-17-21(27(3,4)5)19-25(24)31(30,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-20H,6H2,1-5H3,(H,28,29).
What are the key properties of N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide?
N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide has a molecular weight of 433.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-tert-butyl-2-diphenylphosphorylbenzamide is sourced from PubChem (CID 163517583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).