[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C23H25N5O3 — CID 9483561

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cncn2)cc1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H25N5O3/c29-22(26-19-7-11-20(12-8-19)27-13-3-1-2-4-14-27)15-31-23(30)18-5-9-21(10-6-18)28-17-24-16-25-28/h5-12,16-17H,1-4,13-15H2,(H,26,29)
InChIKeyRLAQJALQHYQLRA-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.44
Rot. Bonds6

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 9483561) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID9483561
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cncn2)cc1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C23H25N5O3/c29-22(26-19-7-11-20(12-8-19)27-13-3-1-2-4-14-27)15-31-23(30)18-5-9-21(10-6-18)28-17-24-16-25-28/h5-12,16-17H,1-4,13-15H2,(H,26,29)
InChIKeyRLAQJALQHYQLRA-UHFFFAOYSA-N
XLogP3.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78807265
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
CID 9198592
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781225

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 9483561) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cncn2)cc1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is RLAQJALQHYQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-22(26-19-7-11-20(12-8-19)27-13-3-1-2-4-14-27)15-31-23(30)18-5-9-21(10-6-18)28-17-24-16-25-28/h5-12,16-17H,1-4,13-15H2,(H,26,29).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 419.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 9483561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).