N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline

C20H26NO4P — CID 7072075

IUPACN-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline
SMILESCCOc1ccc(N[C@H](c2ccccc2)P2(=O)OCC(C)(C)CO2)cc1
InChIInChI=1S/C20H26NO4P/c1-4-23-18-12-10-17(11-13-18)21-19(16-8-6-5-7-9-16)26(22)24-14-20(2,3)15-25-26/h5-13,19,21H,4,14-15H2,1-3H3/t19-/m0/s1
InChIKeyAVPSBEVFDFNNAD-IBGZPJMESA-N
MW375.41 g/mol
LogP5.46
Rot. Bonds6

About N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline

N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline (PubChem CID 7072075) has the molecular formula C20H26NO4P and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline
PubChem CID7072075
Molecular FormulaC20H26NO4P
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC NameN-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline
SMILESCCOc1ccc(N[C@H](c2ccccc2)P2(=O)OCC(C)(C)CO2)cc1
InChIInChI=1S/C20H26NO4P/c1-4-23-18-12-10-17(11-13-18)21-19(16-8-6-5-7-9-16)26(22)24-14-20(2,3)15-25-26/h5-13,19,21H,4,14-15H2,1-3H3/t19-/m0/s1
InChIKeyAVPSBEVFDFNNAD-IBGZPJMESA-N
XLogP5.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline with MolForge

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Related Compounds

N-[(R)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline
CID 7072074
N-[(R)-(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2172771
N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
CID 617446
N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline
CID 7059873
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
(2R)-2-(4-ethoxyanilino)-N-(methylcarbamoyl)-2-phenylacetamide
CID 7509504
N-(4-ethoxyphenyl)-3,3-diphenylpropanamide
CID 836173
(2R)-2-(4-ethoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 7594261
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
N'-(4-ethoxyphenyl)-N-[(2R)-2-phenylpropyl]oxamide
CID 40977164
2-(4-ethoxyanilino)-N-(2-ethoxyphenyl)propanamide
CID 51242376
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline?
The IUPAC name of N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline (CID 7072075) is N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline.
What is the SMILES notation for N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline?
The canonical SMILES for N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline is CCOc1ccc(N[C@H](c2ccccc2)P2(=O)OCC(C)(C)CO2)cc1.
What is the InChIKey of N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline?
The InChIKey is AVPSBEVFDFNNAD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26NO4P/c1-4-23-18-12-10-17(11-13-18)21-19(16-8-6-5-7-9-16)26(22)24-14-20(2,3)15-25-26/h5-13,19,21H,4,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline?
N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline has a molecular weight of 375.41 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline is sourced from PubChem (CID 7072075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).