[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate

C19H26N2O4 — CID 8808206

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H26N2O4/c22-18(14-25-19(23)17-6-5-13-24-17)20-15-7-9-16(10-8-15)21-11-3-1-2-4-12-21/h7-10,17H,1-6,11-14H2,(H,20,22)/t17-/m1/s1
InChIKeyTZEHPXKDRBNGGL-QGZVFWFLSA-N
MW346.43 g/mol
LogP2.73
Rot. Bonds5

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate (PubChem CID 8808206) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
PubChem CID8808206
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H26N2O4/c22-18(14-25-19(23)17-6-5-13-24-17)20-15-7-9-16(10-8-15)21-11-3-1-2-4-12-21/h7-10,17H,1-6,11-14H2,(H,20,22)/t17-/m1/s1
InChIKeyTZEHPXKDRBNGGL-QGZVFWFLSA-N
XLogP2.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azepan-1-yl)phenyl]oxolane-2-carboxamide
CID 51197534
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511135
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
CID 78625388
2-(oxolan-2-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110696650
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8951795
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16607005
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 725051
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
2-(oxan-2-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110425035
ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate
CID 112984376
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate (CID 8808206) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate is O=C(COC(=O)[C@H]1CCCO1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The InChIKey is TZEHPXKDRBNGGL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-18(14-25-19(23)17-6-5-13-24-17)20-15-7-9-16(10-8-15)21-11-3-1-2-4-12-21/h7-10,17H,1-6,11-14H2,(H,20,22)/t17-/m1/s1.
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 8808206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).