ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate

C22H30NO5P — CID 21210661

IUPACethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H30NO5P/c1-6-26-22(24)19-12-14-20(15-13-19)23-21(18-10-8-7-9-11-18)29(25,27-16(2)3)28-17(4)5/h7-17,21,23H,6H2,1-5H3
InChIKeyJNCYKYJHLYBAIJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP6.02
Rot. Bonds10

About ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate

ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate (PubChem CID 21210661) has the molecular formula C22H30NO5P and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
PubChem CID21210661
Molecular FormulaC22H30NO5P
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H30NO5P/c1-6-26-22(24)19-12-14-20(15-13-19)23-21(18-10-8-7-9-11-18)29(25,27-16(2)3)28-17(4)5/h7-17,21,23H,6H2,1-5H3
InChIKeyJNCYKYJHLYBAIJ-UHFFFAOYSA-N
XLogP6.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]amino]benzoate
CID 21210966
N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium
CID 10450026
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
4-[anilino-di(propan-2-yloxy)phosphorylmethyl]-N,N-dimethylaniline
CID 3450279
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
ethyl 4-[1-(2-benzoylhydrazinyl)ethyl]benzoate
CID 19432093
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
CID 43321719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate (CID 21210661) is ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate is CCOC(=O)c1ccc(NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate?
The InChIKey is JNCYKYJHLYBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO5P/c1-6-26-22(24)19-12-14-20(15-13-19)23-21(18-10-8-7-9-11-18)29(25,27-16(2)3)28-17(4)5/h7-17,21,23H,6H2,1-5H3.
What are the key properties of ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate?
ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate has a molecular weight of 419.46 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[di(propan-2-yloxy)phosphoryl-phenylmethyl]amino]benzoate is sourced from PubChem (CID 21210661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).