N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline

C22H32NO6P — CID 21210947

IUPACN-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccc(OC)cc2OC)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H32NO6P/c1-15(2)28-30(24,29-16(3)4)22(23-17-8-10-18(25-5)11-9-17)20-13-12-19(26-6)14-21(20)27-7/h8-16,22-23H,1-7H3
InChIKeyZEJMZZJKTVOHRR-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.87
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline

N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline (PubChem CID 21210947) has the molecular formula C22H32NO6P and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
PubChem CID21210947
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC NameN-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(c2ccc(OC)cc2OC)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H32NO6P/c1-15(2)28-30(24,29-16(3)4)22(23-17-8-10-18(25-5)11-9-17)20-13-12-19(26-6)14-21(20)27-7/h8-16,22-23H,1-7H3
InChIKeyZEJMZZJKTVOHRR-UHFFFAOYSA-N
XLogP5.87
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43194565
4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
CID 21210744
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene
CID 11729961
2-[anilino-di(propan-2-yloxy)phosphorylmethyl]phenol
CID 2833853
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-4-iodo-2-methylaniline
CID 21210923
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
1-(2,4-dimethoxyphenyl)ethanethiol
CID 43124104
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 21210928

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline?
The IUPAC name of N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline (CID 21210947) is N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline is COc1ccc(NC(c2ccc(OC)cc2OC)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline?
The InChIKey is ZEJMZZJKTVOHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6P/c1-15(2)28-30(24,29-16(3)4)22(23-17-8-10-18(25-5)11-9-17)20-13-12-19(26-6)14-21(20)27-7/h8-16,22-23H,1-7H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline?
N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline has a molecular weight of 437.47 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline is sourced from PubChem (CID 21210947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).