(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide

C22H24BrN3O5 — CID 55432822

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCOCC2)ccc1OCC(N)=O
InChIInChI=1S/C22H24BrN3O5/c1-29-20-12-15(2-6-19(20)31-14-21(24)27)3-7-22(28)25-17-13-16(23)4-5-18(17)26-8-10-30-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H2,24,27)(H,25,28)/b7-3+
InChIKeyVBPQZCZOXSXRNA-XVNBXDOJSA-N
MW490.35 g/mol
LogP2.81
Rot. Bonds8

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 55432822) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID55432822
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCOCC2)ccc1OCC(N)=O
InChIInChI=1S/C22H24BrN3O5/c1-29-20-12-15(2-6-19(20)31-14-21(24)27)3-7-22(28)25-17-13-16(23)4-5-18(17)26-8-10-30-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H2,24,27)(H,25,28)/b7-3+
InChIKeyVBPQZCZOXSXRNA-XVNBXDOJSA-N
XLogP2.81
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide
CID 55925197
3-(3,4-diethoxyphenyl)-N-(2-morpholin-4-ylphenyl)prop-2-enamide
CID 78780835
3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55553963
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 55638944
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614091
3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 1232475
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 160975961
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55463569
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3569750

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide (CID 55432822) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(Br)ccc2N2CCOCC2)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is VBPQZCZOXSXRNA-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-29-20-12-15(2-6-19(20)31-14-21(24)27)3-7-22(28)25-17-13-16(23)4-5-18(17)26-8-10-30-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H2,24,27)(H,25,28)/b7-3+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 490.35 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(5-bromo-2-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 55432822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).