4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline

C26H33N2O4P — CID 41081085

IUPAC4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
SMILESCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC
InChIInChI=1S/C26H33N2O4P/c1-6-18-32-33(29,23-15-12-21(13-16-23)28(2)3)26(27-20-10-8-7-9-11-20)24-19-22(30-4)14-17-25(24)31-5/h7-17,19,26-27H,6,18H2,1-5H3/t26-,33+/m1/s1
InChIKeyPIJMHVMWQRDCQS-NYFMKLKXSA-N
MW468.53 g/mol
LogP5.91
Rot. Bonds11

About 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline

4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline (PubChem CID 41081085) has the molecular formula C26H33N2O4P and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
PubChem CID41081085
Molecular FormulaC26H33N2O4P
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
SMILESCCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC
InChIInChI=1S/C26H33N2O4P/c1-6-18-32-33(29,23-15-12-21(13-16-23)28(2)3)26(27-20-10-8-7-9-11-20)24-19-22(30-4)14-17-25(24)31-5/h7-17,19,26-27H,6,18H2,1-5H3/t26-,33+/m1/s1
InChIKeyPIJMHVMWQRDCQS-NYFMKLKXSA-N
XLogP5.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 3586017
4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3631354
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(2-methoxyphenyl)methanol
CID 11863010
(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol
CID 11863150
4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
(S)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-(4-methoxyphenyl)methanol
CID 11863087
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 5100468
(R)-[[4-(dimethylamino)phenyl]-propoxyphosphoryl]-phenylmethanol
CID 11863122

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline (CID 41081085) is 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline is CCCO[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC.
What is the InChIKey of 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
The InChIKey is PIJMHVMWQRDCQS-NYFMKLKXSA-N. The full InChI is InChI=1S/C26H33N2O4P/c1-6-18-32-33(29,23-15-12-21(13-16-23)28(2)3)26(27-20-10-8-7-9-11-20)24-19-22(30-4)14-17-25(24)31-5/h7-17,19,26-27H,6,18H2,1-5H3/t26-,33+/m1/s1.
What are the key properties of 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline?
4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline has a molecular weight of 468.53 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 41081085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).