(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide

C19H20ClN3O5 — CID 9308852

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC
InChIInChI=1S/C19H20ClN3O5/c1-27-17-12-13(11-16(20)19(17)28-2)3-8-18(24)22-10-9-21-14-4-6-15(7-5-14)23(25)26/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,24)/b8-3+
InChIKeyACZDSIDZFHKUQV-FPYGCLRLSA-N
MW405.84 g/mol
LogP3.51
Rot. Bonds9

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide (PubChem CID 9308852) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
PubChem CID9308852
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC
InChIInChI=1S/C19H20ClN3O5/c1-27-17-12-13(11-16(20)19(17)28-2)3-8-18(24)22-10-9-21-14-4-6-15(7-5-14)23(25)26/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,24)/b8-3+
InChIKeyACZDSIDZFHKUQV-FPYGCLRLSA-N
XLogP3.51
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)ethyl]prop-2-enamide
CID 35094492
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide (CID 9308852) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is ACZDSIDZFHKUQV-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-27-17-12-13(11-16(20)19(17)28-2)3-8-18(24)22-10-9-21-14-4-6-15(7-5-14)23(25)26/h3-8,11-12,21H,9-10H2,1-2H3,(H,22,24)/b8-3+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 405.84 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 9308852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).