(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide

C27H33N2O5P — CID 138978640

IUPAC(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide
SMILESCCCCNC(=O)[C@H](Nc1ccc(OC)cc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H33N2O5P/c1-3-4-19-28-26(30)27(29-24-15-17-25(32-2)18-16-24)35(31,33-20-22-11-7-5-8-12-22)34-21-23-13-9-6-10-14-23/h5-18,27,29H,3-4,19-21H2,1-2H3,(H,28,30)/t27-/m1/s1
InChIKeyALLMVCKRENNWAZ-HHHXNRCGSA-N
MW496.54 g/mol
LogP5.98
Rot. Bonds14

About (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide

(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide (PubChem CID 138978640) has the molecular formula C27H33N2O5P and a molecular weight of 496.54 g/mol. Its IUPAC name is (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide.

Molecular Properties

Compound Name(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide
PubChem CID138978640
Molecular FormulaC27H33N2O5P
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Name(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide
SMILESCCCCNC(=O)[C@H](Nc1ccc(OC)cc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H33N2O5P/c1-3-4-19-28-26(30)27(29-24-15-17-25(32-2)18-16-24)35(31,33-20-22-11-7-5-8-12-22)34-21-23-13-9-6-10-14-23/h5-18,27,29H,3-4,19-21H2,1-2H3,(H,28,30)/t27-/m1/s1
InChIKeyALLMVCKRENNWAZ-HHHXNRCGSA-N
XLogP5.98
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide?
The IUPAC name of (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide (CID 138978640) is (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide.
What is the SMILES notation for (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide?
The canonical SMILES for (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide is CCCCNC(=O)[C@H](Nc1ccc(OC)cc1)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide?
The InChIKey is ALLMVCKRENNWAZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33N2O5P/c1-3-4-19-28-26(30)27(29-24-15-17-25(32-2)18-16-24)35(31,33-20-22-11-7-5-8-12-22)34-21-23-13-9-6-10-14-23/h5-18,27,29H,3-4,19-21H2,1-2H3,(H,28,30)/t27-/m1/s1.
What are the key properties of (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide?
(2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide has a molecular weight of 496.54 g/mol, XLogP of 5.98, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bis(phenylmethoxy)phosphoryl-N-butyl-2-(4-methoxyanilino)acetamide is sourced from PubChem (CID 138978640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).