4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline

C27H35N2O4P — CID 3586017

IUPAC4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
SMILESCOc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H35N2O4P/c1-20(2)19-33-34(30,24-15-12-22(13-16-24)29(3)4)27(28-21-10-8-7-9-11-21)25-18-23(31-5)14-17-26(25)32-6/h7-18,20,27-28H,19H2,1-6H3
InChIKeyPWAITVJOGPNWHN-UHFFFAOYSA-N
MW482.56 g/mol
LogP6.16
Rot. Bonds11

About 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline

4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline (PubChem CID 3586017) has the molecular formula C27H35N2O4P and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
PubChem CID3586017
Molecular FormulaC27H35N2O4P
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
SMILESCOc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H35N2O4P/c1-20(2)19-33-34(30,24-15-12-22(13-16-24)29(3)4)27(28-21-10-8-7-9-11-21)25-18-23(31-5)14-17-26(25)32-6/h7-18,20,27-28H,19H2,1-6H3
InChIKeyPWAITVJOGPNWHN-UHFFFAOYSA-N
XLogP6.16
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 56.16
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-[[(R)-anilino-(2,5-dimethoxyphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline
CID 41081085
4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3631354
4-[[(R)-anilino(phenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 11862710
(R)-[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(2-methoxyphenyl)methanol
CID 11862713
(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-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 5100468
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
4-[[anilino-(4-propan-2-ylphenyl)methyl]-propan-2-yloxyphosphoryl]-N,N-dimethylaniline
CID 3328597
(R)-(2,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11863029

Frequently Asked Questions

What is the IUPAC name of 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline (CID 3586017) is 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline is COc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OCC(C)C)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
The InChIKey is PWAITVJOGPNWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O4P/c1-20(2)19-33-34(30,24-15-12-22(13-16-24)29(3)4)27(28-21-10-8-7-9-11-21)25-18-23(31-5)14-17-26(25)32-6/h7-18,20,27-28H,19H2,1-6H3.
What are the key properties of 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline?
4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline has a molecular weight of 482.56 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[anilino-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 3586017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).