ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate

C18H22N4O10 — CID 18683724

IUPACethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)NCc1cccc(CNC(=O)C(C(=O)OCC)[N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C18H22N4O10/c1-3-31-17(25)13(21(27)28)15(23)19-9-11-6-5-7-12(8-11)10-20-16(24)14(22(29)30)18(26)32-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyWSPSKJAEGXMGTE-UHFFFAOYSA-N
MW454.39 g/mol
LogP-0.66
Rot. Bonds12

About ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate

ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate (PubChem CID 18683724) has the molecular formula C18H22N4O10 and a molecular weight of 454.39 g/mol. Its IUPAC name is ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate
PubChem CID18683724
Molecular FormulaC18H22N4O10
Molecular Weight454.39 g/mol
Exact Mass454.13
IUPAC Nameethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)NCc1cccc(CNC(=O)C(C(=O)OCC)[N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C18H22N4O10/c1-3-31-17(25)13(21(27)28)15(23)19-9-11-6-5-7-12(8-11)10-20-16(24)14(22(29)30)18(26)32-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyWSPSKJAEGXMGTE-UHFFFAOYSA-N
XLogP-0.66
TPSA197.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
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(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
N-[[3-(hydroxymethyl)phenyl]methyl]-2-propylpentanamide
CID 115532885
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
2-amino-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872985
2-amino-N-[(3-methylphenyl)methyl]pentanamide;hydrochloride
CID 119281680

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate?
The IUPAC name of ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate (CID 18683724) is ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate is CCOC(=O)C(C(=O)NCc1cccc(CNC(=O)C(C(=O)OCC)[N+](=O)[O-])c1)[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate?
The InChIKey is WSPSKJAEGXMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O10/c1-3-31-17(25)13(21(27)28)15(23)19-9-11-6-5-7-12(8-11)10-20-16(24)14(22(29)30)18(26)32-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate?
ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate has a molecular weight of 454.39 g/mol, XLogP of -0.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[[(3-ethoxy-2-nitro-3-oxopropanoyl)amino]methyl]phenyl]methylamino]-2-nitro-3-oxopropanoate is sourced from PubChem (CID 18683724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).