(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide

C20H22N2O4 — CID 36676916

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C)c(C)c2)ccc1OCC(N)=O
InChIInChI=1S/C20H22N2O4/c1-13-4-7-16(10-14(13)2)22-20(24)9-6-15-5-8-17(18(11-15)25-3)26-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)(H,22,24)/b9-6+
InChIKeyCIISLMHRFPINIK-RMKNXTFCSA-N
MW354.41 g/mol
LogP2.83
Rot. Bonds7

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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 36676916) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID36676916
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C)c(C)c2)ccc1OCC(N)=O
InChIInChI=1S/C20H22N2O4/c1-13-4-7-16(10-14(13)2)22-20(24)9-6-15-5-8-17(18(11-15)25-3)26-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)(H,22,24)/b9-6+
InChIKeyCIISLMHRFPINIK-RMKNXTFCSA-N
XLogP2.83
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.83
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-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 9490512
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-dibenzofuran-3-ylprop-2-enamide
CID 60553556
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55993818
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide (CID 36676916) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C)c(C)c2)ccc1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is CIISLMHRFPINIK-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-4-7-16(10-14(13)2)22-20(24)9-6-15-5-8-17(18(11-15)25-3)26-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)(H,22,24)/b9-6+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 354.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 36676916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).