N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline

C24H36N3O6P — CID 21210870

IUPACN-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline
SMILESCCN(CC)c1ccc(C(Nc2ccc(OC)cc2[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C24H36N3O6P/c1-8-26(9-2)20-12-10-19(11-13-20)24(34(30,32-17(3)4)33-18(5)6)25-22-15-14-21(31-7)16-23(22)27(28)29/h10-18,24-25H,8-9H2,1-7H3
InChIKeyXFPVYLPYEFJLPH-UHFFFAOYSA-N
MW493.54 g/mol
LogP6.60
Rot. Bonds13

About N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline

N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline (PubChem CID 21210870) has the molecular formula C24H36N3O6P and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline
PubChem CID21210870
Molecular FormulaC24H36N3O6P
Molecular Weight493.54 g/mol
Exact Mass493.23
IUPAC NameN-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline
SMILESCCN(CC)c1ccc(C(Nc2ccc(OC)cc2[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C24H36N3O6P/c1-8-26(9-2)20-12-10-19(11-13-20)24(34(30,32-17(3)4)33-18(5)6)25-22-15-14-21(31-7)16-23(22)27(28)29/h10-18,24-25H,8-9H2,1-7H3
InChIKeyXFPVYLPYEFJLPH-UHFFFAOYSA-N
XLogP6.60
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
CID 115637717
4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
CID 90811507
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-(4-methoxy-2-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2915919
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
1-N',1-N'-diethyl-1-N-(5-methoxy-2-nitrophenyl)ethane-1,1-diamine;hydrochloride
CID 67922707
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline (CID 21210870) is N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline is CCN(CC)c1ccc(C(Nc2ccc(OC)cc2[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline?
The InChIKey is XFPVYLPYEFJLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N3O6P/c1-8-26(9-2)20-12-10-19(11-13-20)24(34(30,32-17(3)4)33-18(5)6)25-22-15-14-21(31-7)16-23(22)27(28)29/h10-18,24-25H,8-9H2,1-7H3.
What are the key properties of N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline?
N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline has a molecular weight of 493.54 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 21210870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).