(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide

C22H22N4O4 — CID 55432950

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C22H22N4O4/c1-29-19-13-16(7-9-18(19)30-15-20(23)27)8-10-22(28)25-21-11-12-24-26(21)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H2,23,27)(H,25,28)/b10-8+
InChIKeyNYLNJILXMXGNJP-CSKARUKUSA-N
MW406.44 g/mol
LogP2.46
Rot. Bonds9

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide (PubChem CID 55432950) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
PubChem CID55432950
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2)ccc1OCC(N)=O
InChIInChI=1S/C22H22N4O4/c1-29-19-13-16(7-9-18(19)30-15-20(23)27)8-10-22(28)25-21-11-12-24-26(21)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H2,23,27)(H,25,28)/b10-8+
InChIKeyNYLNJILXMXGNJP-CSKARUKUSA-N
XLogP2.46
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9456421
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(4-benzylmorpholin-2-yl)methyl]prop-2-enamide
CID 55462594
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55993818
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-dibenzofuran-3-ylprop-2-enamide
CID 60553556
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51198965
N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75541037

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide (CID 55432950) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccnn2Cc2ccccc2)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide?
The InChIKey is NYLNJILXMXGNJP-CSKARUKUSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-19-13-16(7-9-18(19)30-15-20(23)27)8-10-22(28)25-21-11-12-24-26(21)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H2,23,27)(H,25,28)/b10-8+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide has a molecular weight of 406.44 g/mol, XLogP of 2.46, 9 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-(2-benzylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 55432950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).