N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide

C22H25ClN2O4 — CID 76878434

IUPACN-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)Nc2cc(Cl)ccc2NC(C)=O)cc1OCC
InChIInChI=1S/C22H25ClN2O4/c1-4-12-29-20-10-6-16(13-21(20)28-5-2)7-11-22(27)25-19-14-17(23)8-9-18(19)24-15(3)26/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGGOHMNBZZABQSH-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.14
Rot. Bonds9

About N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide

N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 76878434) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID76878434
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC NameN-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)Nc2cc(Cl)ccc2NC(C)=O)cc1OCC
InChIInChI=1S/C22H25ClN2O4/c1-4-12-29-20-10-6-16(13-21(20)28-5-2)7-11-22(27)25-19-14-17(23)8-9-18(19)24-15(3)26/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyGGOHMNBZZABQSH-UHFFFAOYSA-N
XLogP5.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 2071575
(E)-N-(4-chloro-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 8780190
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 4224141
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
3-[3-(3-ethoxy-4-propoxyphenyl)prop-2-enoylamino]-N-ethyl-4-methylbenzamide
CID 55782534
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
N-(2-chloro-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 103598924
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide (CID 76878434) is N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(C=CC(=O)Nc2cc(Cl)ccc2NC(C)=O)cc1OCC.
What is the InChIKey of N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is GGOHMNBZZABQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-4-12-29-20-10-6-16(13-21(20)28-5-2)7-11-22(27)25-19-14-17(23)8-9-18(19)24-15(3)26/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide?
N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-5-chlorophenyl)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76878434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).