[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C20H20ClN3O6 — CID 26165130

IUPAC[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C20H20ClN3O6/c21-15-3-6-18(24(27)28)17(11-15)20(26)30-13-19(25)22-16-4-1-14(2-5-16)12-23-7-9-29-10-8-23/h1-6,11H,7-10,12-13H2,(H,22,25)
InChIKeySNNVFFASYXTYBM-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.88
Rot. Bonds7

About [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 26165130) has the molecular formula C20H20ClN3O6 and a molecular weight of 433.85 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID26165130
Molecular FormulaC20H20ClN3O6
Molecular Weight433.85 g/mol
Exact Mass433.10
IUPAC Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C20H20ClN3O6/c21-15-3-6-18(24(27)28)17(11-15)20(26)30-13-19(25)22-16-4-1-14(2-5-16)12-23-7-9-29-10-8-23/h1-6,11H,7-10,12-13H2,(H,22,25)
InChIKeySNNVFFASYXTYBM-UHFFFAOYSA-N
XLogP2.88
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.88
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-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2352335
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-phenylbenzoate
CID 55530061
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2192908
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26165035
2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979211
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 24518313
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
2-methoxy-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60656764
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-nitrobenzoate
CID 3987525

Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 26165130) is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is SNNVFFASYXTYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6/c21-15-3-6-18(24(27)28)17(11-15)20(26)30-13-19(25)22-16-4-1-14(2-5-16)12-23-7-9-29-10-8-23/h1-6,11H,7-10,12-13H2,(H,22,25).
What are the key properties of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 433.85 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 26165130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).