(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide

C21H26ClN3O3 — CID 98807950

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
SMILESCCN(CC)c1ccc(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cn1
InChIInChI=1S/C21H26ClN3O3/c1-5-25(6-2)19-9-7-16(13-23-19)14-24-20(26)10-8-15-11-17(22)21(28-4)18(12-15)27-3/h7-13H,5-6,14H2,1-4H3,(H,24,26)/b10-8+
InChIKeyKBUTVMRBNHIAGS-CSKARUKUSA-N
MW403.91 g/mol
LogP3.93
Rot. Bonds9

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 98807950) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID98807950
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
SMILESCCN(CC)c1ccc(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cn1
InChIInChI=1S/C21H26ClN3O3/c1-5-25(6-2)19-9-7-16(13-23-19)14-24-20(26)10-8-15-11-17(22)21(28-4)18(12-15)27-3/h7-13H,5-6,14H2,1-4H3,(H,24,26)/b10-8+
InChIKeyKBUTVMRBNHIAGS-CSKARUKUSA-N
XLogP3.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034
N-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 55964932
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 34557638
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide (CID 98807950) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide is CCN(CC)c1ccc(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cn1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is KBUTVMRBNHIAGS-CSKARUKUSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-25(6-2)19-9-7-16(13-23-19)14-24-20(26)10-8-15-11-17(22)21(28-4)18(12-15)27-3/h7-13H,5-6,14H2,1-4H3,(H,24,26)/b10-8+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 403.91 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 98807950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).