2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid

C29H35N3O4 — CID 22269826

IUPAC2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid
SMILESCCCCN(CCCC)c1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H35N3O4/c1-3-5-19-31(20-6-4-2)25-15-11-23(12-16-25)8-7-22-9-13-24(14-10-22)30-28-18-17-26(32(35)36)21-27(28)29(33)34/h9-18,21,30H,3-8,19-20H2,1-2H3,(H,33,34)
InChIKeyHCJKXFCNXUTTTB-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.23
Rot. Bonds14

About 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid

2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid (PubChem CID 22269826) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid
PubChem CID22269826
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid
SMILESCCCCN(CCCC)c1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)O)cc2)cc1
InChIInChI=1S/C29H35N3O4/c1-3-5-19-31(20-6-4-2)25-15-11-23(12-16-25)8-7-22-9-13-24(14-10-22)30-28-18-17-26(32(35)36)21-27(28)29(33)34/h9-18,21,30H,3-8,19-20H2,1-2H3,(H,33,34)
InChIKeyHCJKXFCNXUTTTB-UHFFFAOYSA-N
XLogP7.23
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid?
The IUPAC name of 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid (CID 22269826) is 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid is CCCCN(CCCC)c1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid?
The InChIKey is HCJKXFCNXUTTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-3-5-19-31(20-6-4-2)25-15-11-23(12-16-25)8-7-22-9-13-24(14-10-22)30-28-18-17-26(32(35)36)21-27(28)29(33)34/h9-18,21,30H,3-8,19-20H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid?
2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid has a molecular weight of 489.62 g/mol, XLogP of 7.23, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid is sourced from PubChem (CID 22269826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).