[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C20H20Cl2N4O5 — CID 3472725

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N4O5/c21-14-10-15(22)19(23-11-14)24-18(27)12-31-20(28)13-5-6-16(17(9-13)26(29)30)25-7-3-1-2-4-8-25/h5-6,9-11H,1-4,7-8,12H2,(H,23,24,27)
InChIKeyRSSRFGRNJMDEGK-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.47
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 3472725) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID3472725
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N4O5/c21-14-10-15(22)19(23-11-14)24-18(27)12-31-20(28)13-5-6-16(17(9-13)26(29)30)25-7-3-1-2-4-8-25/h5-6,9-11H,1-4,7-8,12H2,(H,23,24,27)
InChIKeyRSSRFGRNJMDEGK-UHFFFAOYSA-N
XLogP4.47
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41039402
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 24523242
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 3472725) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is RSSRFGRNJMDEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c21-14-10-15(22)19(23-11-14)24-18(27)12-31-20(28)13-5-6-16(17(9-13)26(29)30)25-7-3-1-2-4-8-25/h5-6,9-11H,1-4,7-8,12H2,(H,23,24,27).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 467.31 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 3472725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).