2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate

C19H22ClN3O5 — CID 70527766

IUPAC2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate
SMILESCC(Oc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)OCCN(C)C
InChIInChI=1S/C19H22ClN3O5/c1-13(19(24)27-11-10-22(2)3)28-16-7-5-15(6-8-16)21-17-9-4-14(20)12-18(17)23(25)26/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyIJCUKAMYAWYABF-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.86
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate

2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate (PubChem CID 70527766) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate
PubChem CID70527766
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate
SMILESCC(Oc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)OCCN(C)C
InChIInChI=1S/C19H22ClN3O5/c1-13(19(24)27-11-10-22(2)3)28-16-7-5-15(6-8-16)21-17-9-4-14(20)12-18(17)23(25)26/h4-9,12-13,21H,10-11H2,1-3H3
InChIKeyIJCUKAMYAWYABF-UHFFFAOYSA-N
XLogP3.86
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate (CID 70527766) is 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate is CC(Oc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate?
The InChIKey is IJCUKAMYAWYABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-13(19(24)27-11-10-22(2)3)28-16-7-5-15(6-8-16)21-17-9-4-14(20)12-18(17)23(25)26/h4-9,12-13,21H,10-11H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate?
2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate has a molecular weight of 407.85 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate is sourced from PubChem (CID 70527766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).