[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

C16H18ClN3O7 — CID 9015617

IUPAC[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCN(CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN3O7/c1-18(9-14(21)19-4-6-26-7-5-19)15(22)10-27-16(23)12-3-2-11(17)8-13(12)20(24)25/h2-3,8H,4-7,9-10H2,1H3
InChIKeyNYNZKICUWDLKIO-UHFFFAOYSA-N
MW399.79 g/mol
LogP0.72
Rot. Bonds6

About [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 9015617) has the molecular formula C16H18ClN3O7 and a molecular weight of 399.79 g/mol. Its IUPAC name is [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID9015617
Molecular FormulaC16H18ClN3O7
Molecular Weight399.79 g/mol
Exact Mass399.08
IUPAC Name[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCN(CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN3O7/c1-18(9-14(21)19-4-6-26-7-5-19)15(22)10-27-16(23)12-3-2-11(17)8-13(12)20(24)25/h2-3,8H,4-7,9-10H2,1H3
InChIKeyNYNZKICUWDLKIO-UHFFFAOYSA-N
XLogP0.72
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 50.72
H-Bond Donors ≤ 50
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-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9416010
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851976
N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-2-(4-nitrophenoxy)acetamide
CID 9012067
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567769
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7874588
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 26165130
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 9015617) is [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is CN(CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is NYNZKICUWDLKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O7/c1-18(9-14(21)19-4-6-26-7-5-19)15(22)10-27-16(23)12-3-2-11(17)8-13(12)20(24)25/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 399.79 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 9015617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).