[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

C20H17N3O5 — CID 3583389

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H17N3O5/c21-13-4-14-22(17-5-2-1-3-6-17)19(24)15-28-20(25)12-9-16-7-10-18(11-8-16)23(26)27/h1-3,5-12H,4,14-15H2
InChIKeyXJNALKNGFXASSW-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.10
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 3583389) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
PubChem CID3583389
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H17N3O5/c21-13-4-14-22(17-5-2-1-3-6-17)19(24)15-28-20(25)12-9-16-7-10-18(11-8-16)23(26)27/h1-3,5-12H,4,14-15H2
InChIKeyXJNALKNGFXASSW-UHFFFAOYSA-N
XLogP3.10
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3377869
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (CID 3583389) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is N#CCCN(C(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XJNALKNGFXASSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c21-13-4-14-22(17-5-2-1-3-6-17)19(24)15-28-20(25)12-9-16-7-10-18(11-8-16)23(26)27/h1-3,5-12H,4,14-15H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 379.37 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3583389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).