N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline

C20H26NO4P — CID 617446

IUPACN-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OC(C)C(C)O2)cc1
InChIInChI=1S/C20H26NO4P/c1-5-23-19-12-8-17(9-13-19)20(21-18-10-6-14(2)7-11-18)26(22)24-15(3)16(4)25-26/h6-13,15-16,20-21H,5H2,1-4H3
InChIKeyBPRIQXNYQDVDKQ-UHFFFAOYSA-N
MW375.41 g/mol
LogP5.52
Rot. Bonds6

About N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline

N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline (PubChem CID 617446) has the molecular formula C20H26NO4P and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
PubChem CID617446
Molecular FormulaC20H26NO4P
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC NameN-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline
SMILESCCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OC(C)C(C)O2)cc1
InChIInChI=1S/C20H26NO4P/c1-5-23-19-12-8-17(9-13-19)20(21-18-10-6-14(2)7-11-18)26(22)24-15(3)16(4)25-26/h6-13,15-16,20-21H,5H2,1-4H3
InChIKeyBPRIQXNYQDVDKQ-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(R)-(4-ethoxyphenyl)-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2172771
N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline
CID 7059873
N-[(S)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline
CID 7072075
N-[(R)-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-phenylmethyl]-4-ethoxyaniline
CID 7072074
4-[(R)-(4-methylanilino)-[(2S,4R)-4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phenol
CID 28887382
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
[(4-ethoxyphenyl)-(4-methylphenyl)methyl]hydrazine
CID 105194292
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499
2-(4-ethoxyphenyl)-2-(4-methylphenyl)acetic acid
CID 82023855
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866
4-ethoxy-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 25357173

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline (CID 617446) is N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline is CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OC(C)C(C)O2)cc1.
What is the InChIKey of N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
The InChIKey is BPRIQXNYQDVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO4P/c1-5-23-19-12-8-17(9-13-19)20(21-18-10-6-14(2)7-11-18)26(22)24-15(3)16(4)25-26/h6-13,15-16,20-21H,5H2,1-4H3.
What are the key properties of N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline?
N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline has a molecular weight of 375.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)-(4-ethoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 617446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).