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

C20H21N3O5 — CID 55470256

IUPACethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C20H21N3O5/c1-3-28-20(25)11-6-15-4-7-16(8-5-15)21-13-19(24)22-18-10-9-17(23(26)27)12-14(18)2/h4-12,21H,3,13H2,1-2H3,(H,22,24)/b11-6+
InChIKeyYCLRVGJHEAKYGR-IZZDOVSWSA-N
MW383.40 g/mol
LogP3.53
Rot. Bonds8

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

ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (PubChem CID 55470256) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
PubChem CID55470256
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C20H21N3O5/c1-3-28-20(25)11-6-15-4-7-16(8-5-15)21-13-19(24)22-18-10-9-17(23(26)27)12-14(18)2/h4-12,21H,3,13H2,1-2H3,(H,22,24)/b11-6+
InChIKeyYCLRVGJHEAKYGR-IZZDOVSWSA-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-(4-methyl-2-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168693
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
N-(2-methylbutan-2-yl)-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 55918061
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
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219876
2-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]-N-propan-2-ylacetamide
CID 86930971
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
2-(4-ethoxyanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 134008031

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (CID 55470256) is ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The InChIKey is YCLRVGJHEAKYGR-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-28-20(25)11-6-15-4-7-16(8-5-15)21-13-19(24)22-18-10-9-17(23(26)27)12-14(18)2/h4-12,21H,3,13H2,1-2H3,(H,22,24)/b11-6+.
What are the key properties of ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2-methyl-4-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-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 55470256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).