ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate

C21H27N3O4 — CID 24895507

IUPACethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate
SMILESCCOC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C21H27N3O4/c1-6-28-21(25)20(24(26)27)19(15-7-11-17(12-8-15)22(2)3)16-9-13-18(14-10-16)23(4)5/h7-14,19-20H,6H2,1-5H3
InChIKeyXNWGXAYAZZJBCD-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.16
Rot. Bonds8

About ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate

ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate (PubChem CID 24895507) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate
PubChem CID24895507
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate
SMILESCCOC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C21H27N3O4/c1-6-28-21(25)20(24(26)27)19(15-7-11-17(12-8-15)22(2)3)16-9-13-18(14-10-16)23(4)5/h7-14,19-20H,6H2,1-5H3
InChIKeyXNWGXAYAZZJBCD-UHFFFAOYSA-N
XLogP3.16
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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 ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate?
The IUPAC name of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate (CID 24895507) is ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate.
What is the SMILES notation for ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate?
The canonical SMILES for ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate is CCOC(=O)C(C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate?
The InChIKey is XNWGXAYAZZJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-6-28-21(25)20(24(26)27)19(15-7-11-17(12-8-15)22(2)3)16-9-13-18(14-10-16)23(4)5/h7-14,19-20H,6H2,1-5H3.
What are the key properties of ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate?
ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate has a molecular weight of 385.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-nitropropanoate is sourced from PubChem (CID 24895507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).