(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C23H21Cl2N3O3 — CID 28689032

IUPAC(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESNc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1N1CCOCC1
InChIInChI=1S/C23H21Cl2N3O3/c24-16-11-15(12-17(25)13-16)22-5-2-19(31-22)3-6-23(29)27-18-1-4-21(20(26)14-18)28-7-9-30-10-8-28/h1-6,11-14H,7-10,26H2,(H,27,29)/b6-3+
InChIKeyCFMYOTYOPSGYSJ-ZZXKWVIFSA-N
MW458.35 g/mol
LogP5.32
Rot. Bonds5

About (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 28689032) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID28689032
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESNc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1N1CCOCC1
InChIInChI=1S/C23H21Cl2N3O3/c24-16-11-15(12-17(25)13-16)22-5-2-19(31-22)3-6-23(29)27-18-1-4-21(20(26)14-18)28-7-9-30-10-8-28/h1-6,11-14H,7-10,26H2,(H,27,29)/b6-3+
InChIKeyCFMYOTYOPSGYSJ-ZZXKWVIFSA-N
XLogP5.32
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 28689032) is (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is Nc1cc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)ccc1N1CCOCC1.
What is the InChIKey of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CFMYOTYOPSGYSJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c24-16-11-15(12-17(25)13-16)22-5-2-19(31-22)3-6-23(29)27-18-1-4-21(20(26)14-18)28-7-9-30-10-8-28/h1-6,11-14H,7-10,26H2,(H,27,29)/b6-3+.
What are the key properties of (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 458.35 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-amino-4-morpholin-4-ylphenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 28689032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).