4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline

C24H30N3O2P — CID 3782650

IUPAC4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
SMILESCC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C24H30N3O2P/c1-19(2)18-29-30(28,23-14-12-22(13-15-23)27(3)4)24(20-9-8-16-25-17-20)26-21-10-6-5-7-11-21/h5-17,19,24,26H,18H2,1-4H3
InChIKeyOZRYRKXAPXRBHS-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.53
Rot. Bonds9

About 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline

4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline (PubChem CID 3782650) has the molecular formula C24H30N3O2P and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
PubChem CID3782650
Molecular FormulaC24H30N3O2P
Molecular Weight423.50 g/mol
Exact Mass423.21
IUPAC Name4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
SMILESCC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C24H30N3O2P/c1-19(2)18-29-30(28,23-14-12-22(13-15-23)27(3)4)24(20-9-8-16-25-17-20)26-21-10-6-5-7-11-21/h5-17,19,24,26H,18H2,1-4H3
InChIKeyOZRYRKXAPXRBHS-UHFFFAOYSA-N
XLogP5.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline (CID 3782650) is 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline is CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1.
What is the InChIKey of 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The InChIKey is OZRYRKXAPXRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O2P/c1-19(2)18-29-30(28,23-14-12-22(13-15-23)27(3)4)24(20-9-8-16-25-17-20)26-21-10-6-5-7-11-21/h5-17,19,24,26H,18H2,1-4H3.
What are the key properties of 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline has a molecular weight of 423.50 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[anilino(pyridin-3-yl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 3782650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).