4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline

C28H37N2O4P — CID 3631354

IUPAC4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
SMILESCOc1ccc(C(Nc2ccccc2)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C28H37N2O4P/c1-21(2)18-19-34-35(31,25-15-12-23(13-16-25)30(3)4)28(29-22-10-8-7-9-11-22)26-17-14-24(32-5)20-27(26)33-6/h7-17,20-21,28-29H,18-19H2,1-6H3
InChIKeyBGJYVJSXHBRLGZ-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.55
Rot. Bonds12

About 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline

4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline (PubChem CID 3631354) has the molecular formula C28H37N2O4P and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
PubChem CID3631354
Molecular FormulaC28H37N2O4P
Molecular Weight496.59 g/mol
Exact Mass496.25
IUPAC Name4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
SMILESCOc1ccc(C(Nc2ccccc2)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C28H37N2O4P/c1-21(2)18-19-34-35(31,25-15-12-23(13-16-25)30(3)4)28(29-22-10-8-7-9-11-22)26-17-14-24(32-5)20-27(26)33-6/h7-17,20-21,28-29H,18-19H2,1-6H3
InChIKeyBGJYVJSXHBRLGZ-UHFFFAOYSA-N
XLogP6.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.55
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-(2,5-dimethoxyphenyl)methyl]-(2-methylpropoxy)phosphoryl]-N,N-dimethylaniline
CID 3586017
4-[[anilino(phenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 3266264
4-[[anilino-(2,6-dichlorophenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline
CID 5100468
(S)-(2,5-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]methanol
CID 11863150
4-[(R)-anilino-[[4-(dimethylamino)phenyl]-methoxyphosphoryl]methyl]-N,N-dimethylaniline
CID 11863272
[[4-(dimethylamino)phenyl]-(3-methylbutoxy)phosphoryl]-phenylmethanol
CID 3372681
(R)-(2,4-dimethoxyphenyl)-[[4-(dimethylamino)phenyl]-propan-2-yloxyphosphoryl]methanol
CID 11863029
4-[[(R)-anilino-(4-chlorophenyl)methyl]-ethoxyphosphoryl]-N,N-dimethylaniline
CID 41078696
N-[[[4-(dimethylamino)phenyl]-ethoxyphosphoryl]-phenylmethyl]naphthalen-2-amine
CID 23746527
(R)-[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(2-methoxyphenyl)methanol
CID 11862713
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947

Frequently Asked Questions

What is the IUPAC name of 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
The IUPAC name of 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline (CID 3631354) is 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline is COc1ccc(C(Nc2ccccc2)P(=O)(OCCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
The InChIKey is BGJYVJSXHBRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O4P/c1-21(2)18-19-34-35(31,25-15-12-23(13-16-25)30(3)4)28(29-22-10-8-7-9-11-22)26-17-14-24(32-5)20-27(26)33-6/h7-17,20-21,28-29H,18-19H2,1-6H3.
What are the key properties of 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline?
4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline has a molecular weight of 496.59 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[anilino-(2,4-dimethoxyphenyl)methyl]-(3-methylbutoxy)phosphoryl]-N,N-dimethylaniline is sourced from PubChem (CID 3631354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).