[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C17H21N3O6 — CID 9290972

IUPAC[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCNC(=O)CN(CC)C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-3-18-15(21)11-19(4-2)16(22)12-26-17(23)9-8-13-6-5-7-14(10-13)20(24)25/h5-10H,3-4,11-12H2,1-2H3,(H,18,21)/b9-8+
InChIKeyPFZMSQSMCAZRIQ-CMDGGOBGSA-N
MW363.37 g/mol
LogP1.14
Rot. Bonds9

About [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 9290972) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID9290972
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCNC(=O)CN(CC)C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-3-18-15(21)11-19(4-2)16(22)12-26-17(23)9-8-13-6-5-7-14(10-13)20(24)25/h5-10H,3-4,11-12H2,1-2H3,(H,18,21)/b9-8+
InChIKeyPFZMSQSMCAZRIQ-CMDGGOBGSA-N
XLogP1.14
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885514
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568428
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 9285745
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 9290972) is [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CCNC(=O)CN(CC)C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is PFZMSQSMCAZRIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-18-15(21)11-19(4-2)16(22)12-26-17(23)9-8-13-6-5-7-14(10-13)20(24)25/h5-10H,3-4,11-12H2,1-2H3,(H,18,21)/b9-8+.
What are the key properties of [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 363.37 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9290972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).