ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate

C20H21N3O5 — CID 33168693

IUPACethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5/c1-3-28-20(25)11-7-15-5-8-16(9-6-15)21-13-19(24)22-17-10-4-14(2)12-18(17)23(26)27/h4-12,21H,3,13H2,1-2H3,(H,22,24)/b11-7+
InChIKeyALXBDRYFYYZNDN-YRNVUSSQSA-N
MW383.40 g/mol
LogP3.53
Rot. Bonds8

About ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (PubChem CID 33168693) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
PubChem CID33168693
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5/c1-3-28-20(25)11-7-15-5-8-16(9-6-15)21-13-19(24)22-17-10-4-14(2)12-18(17)23(26)27/h4-12,21H,3,13H2,1-2H3,(H,22,24)/b11-7+
InChIKeyALXBDRYFYYZNDN-YRNVUSSQSA-N
XLogP3.53
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
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

ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 3441870
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462
ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168367
N-(4-methyl-2-nitrophenyl)-2-[4-[methyl(prop-2-enyl)sulfamoyl]anilino]acetamide
CID 55898534
(E)-3-(4-hydroxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 84552112
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
3-(3,4-diethoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 2792890
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (CID 33168693) is ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The InChIKey is ALXBDRYFYYZNDN-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-28-20(25)11-7-15-5-8-16(9-6-15)21-13-19(24)22-17-10-4-14(2)12-18(17)23(26)27/h4-12,21H,3,13H2,1-2H3,(H,22,24)/b11-7+.
What are the key properties of ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 33168693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).