2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide

C20H20Cl2N2O3 — CID 9417489

IUPAC2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-3-10-27-16-7-4-14(5-8-16)13-24(2)19(25)12-23-20(26)17-9-6-15(21)11-18(17)22/h3-9,11H,1,10,12-13H2,2H3,(H,23,26)
InChIKeyRGOJECBGOZBHGS-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.95
Rot. Bonds8

About 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 9417489) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID9417489
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESC=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-3-10-27-16-7-4-14(5-8-16)13-24(2)19(25)12-23-20(26)17-9-6-15(21)11-18(17)22/h3-9,11H,1,10,12-13H2,2H3,(H,23,26)
InChIKeyRGOJECBGOZBHGS-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide (CID 9417489) is 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide is C=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is RGOJECBGOZBHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-3-10-27-16-7-4-14(5-8-16)13-24(2)19(25)12-23-20(26)17-9-6-15(21)11-18(17)22/h3-9,11H,1,10,12-13H2,2H3,(H,23,26).
What are the key properties of 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 407.30 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 9417489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).