4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline

C23H28N3O2P — CID 11863002

IUPAC4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
SMILESCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cccnc1
InChIInChI=1S/C23H28N3O2P/c1-4-17-28-29(27,22-14-12-21(13-15-22)26(2)3)23(19-9-8-16-24-18-19)25-20-10-6-5-7-11-20/h5-16,18,23,25H,4,17H2,1-3H3/t23-,29-/m1/s1
InChIKeyYYEVMHWRLBSNCZ-RNWIMVQKSA-N
MW409.47 g/mol
LogP5.29
Rot. Bonds9

About 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline

4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline (PubChem CID 11863002) has the molecular formula C23H28N3O2P and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
PubChem CID11863002
Molecular FormulaC23H28N3O2P
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
SMILESCCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cccnc1
InChIInChI=1S/C23H28N3O2P/c1-4-17-28-29(27,22-14-12-21(13-15-22)26(2)3)23(19-9-8-16-24-18-19)25-20-10-6-5-7-11-20/h5-16,18,23,25H,4,17H2,1-3H3/t23-,29-/m1/s1
InChIKeyYYEVMHWRLBSNCZ-RNWIMVQKSA-N
XLogP5.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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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Related Compounds

4-[[(R)-anilino(pyridin-3-yl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
CID 11863119
4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264
4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
4-[[(R)-anilino(pyridin-3-yl)methyl]-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-N,N-dimethylaniline
CID 124719306
[butoxy-[4-(dimethylamino)phenyl]phosphoryl]-pyridin-3-ylmethanol
CID 3373675
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 41081085
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-phenylmethanol
CID 11863122
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
(R)-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]-pyridin-3-ylmethanol
CID 11860680
(S)-[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-pyridin-3-ylmethanol
CID 11860720

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline (CID 11863002) is 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline is CCCO[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cccnc1.
What is the InChIKey of 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
The InChIKey is YYEVMHWRLBSNCZ-RNWIMVQKSA-N. The full InChI is InChI=1S/C23H28N3O2P/c1-4-17-28-29(27,22-14-12-21(13-15-22)26(2)3)23(19-9-8-16-24-18-19)25-20-10-6-5-7-11-20/h5-16,18,23,25H,4,17H2,1-3H3/t23-,29-/m1/s1.
What are the key properties of 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 409.47 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-anilino(pyridin-3-yl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 11863002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).