[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C19H19N3O5 — CID 2567847

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O5/c1-21(2)16-9-7-15(8-10-16)20-18(23)13-27-19(24)11-6-14-4-3-5-17(12-14)22(25)26/h3-12H,13H2,1-2H3,(H,20,23)/b11-6+
InChIKeyUJWZRWNAYWSCIA-IZZDOVSWSA-N
MW369.38 g/mol
LogP2.86
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2567847) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2567847
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O5/c1-21(2)16-9-7-15(8-10-16)20-18(23)13-27-19(24)11-6-14-4-3-5-17(12-14)22(25)26/h3-12H,13H2,1-2H3,(H,20,23)/b11-6+
InChIKeyUJWZRWNAYWSCIA-IZZDOVSWSA-N
XLogP2.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3919410
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760270
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567953
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2567847) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CN(C)c1ccc(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is UJWZRWNAYWSCIA-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-21(2)16-9-7-15(8-10-16)20-18(23)13-27-19(24)11-6-14-4-3-5-17(12-14)22(25)26/h3-12H,13H2,1-2H3,(H,20,23)/b11-6+.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 369.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2567847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).