[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate

C21H29N3O4 — CID 7727873

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H29N3O4/c25-19(16-28-21(27)15-24-14-4-1-3-7-20(24)26)22-17-8-10-18(11-9-17)23-12-5-2-6-13-23/h8-11H,1-7,12-16H2,(H,22,25)
InChIKeyNSHNFMFKLHQPER-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.56
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727873) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727873
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H29N3O4/c25-19(16-28-21(27)15-24-14-4-1-3-7-20(24)26)22-17-8-10-18(11-9-17)23-12-5-2-6-13-23/h8-11H,1-7,12-16H2,(H,22,25)
InChIKeyNSHNFMFKLHQPER-UHFFFAOYSA-N
XLogP2.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.56
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

[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727959
methyl 4-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7727985
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728004
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727908
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727947
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727491
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727542
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 512844
[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 42980856
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
CID 26747020
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727873) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate is O=C(COC(=O)CN1CCCCCC1=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is NSHNFMFKLHQPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-19(16-28-21(27)15-24-14-4-1-3-7-20(24)26)22-17-8-10-18(11-9-17)23-12-5-2-6-13-23/h8-11H,1-7,12-16H2,(H,22,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 387.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).