4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline

C23H28N3O2P — CID 3824794

IUPAC4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
SMILESCC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C23H28N3O2P/c1-18(2)28-29(27,22-14-12-21(13-15-22)26(3)4)23(19-9-8-16-24-17-19)25-20-10-6-5-7-11-20/h5-18,23,25H,1-4H3
InChIKeyOHFRJZYCAMAOTN-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.29
Rot. Bonds8

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

4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline (PubChem CID 3824794) has the molecular formula C23H28N3O2P and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
PubChem CID3824794
Molecular FormulaC23H28N3O2P
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
SMILESCC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C23H28N3O2P/c1-18(2)28-29(27,22-14-12-21(13-15-22)26(3)4)23(19-9-8-16-24-17-19)25-20-10-6-5-7-11-20/h5-18,23,25H,1-4H3
InChIKeyOHFRJZYCAMAOTN-UHFFFAOYSA-N
XLogP5.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.29
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]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline (CID 3824794) is 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline is CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1.
What is the InChIKey of 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
The InChIKey is OHFRJZYCAMAOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O2P/c1-18(2)28-29(27,22-14-12-21(13-15-22)26(3)4)23(19-9-8-16-24-17-19)25-20-10-6-5-7-11-20/h5-18,23,25H,1-4H3.
What are the key properties of 4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline?
4-[[anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 409.47 g/mol, XLogP of 5.29, 8 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]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 3824794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).