[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C22H24N2O5 — CID 9201384

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H24N2O5/c25-21(14-27-22(26)16-5-10-19-20(13-16)29-15-28-19)23-17-6-8-18(9-7-17)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25)
InChIKeyQYOVKMNZGBAIMF-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.59
Rot. Bonds5

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 9201384) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID9201384
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H24N2O5/c25-21(14-27-22(26)16-5-10-19-20(13-16)29-15-28-19)23-17-6-8-18(9-7-17)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25)
InChIKeyQYOVKMNZGBAIMF-UHFFFAOYSA-N
XLogP3.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
CID 9198592
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 9201384) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is QYOVKMNZGBAIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21(14-27-22(26)16-5-10-19-20(13-16)29-15-28-19)23-17-6-8-18(9-7-17)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 9201384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).