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

C20H22N2O5 — CID 9456421

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(CNC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c1
InChIInChI=1S/C20H22N2O5/c1-25-16-5-3-4-15(10-16)12-22-20(24)9-7-14-6-8-17(18(11-14)26-2)27-13-19(21)23/h3-11H,12-13H2,1-2H3,(H2,21,23)(H,22,24)/b9-7+
InChIKeyZHFKQWOAPANQOW-VQHVLOKHSA-N
MW370.41 g/mol
LogP1.90
Rot. Bonds9

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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 9456421) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
PubChem CID9456421
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(CNC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c1
InChIInChI=1S/C20H22N2O5/c1-25-16-5-3-4-15(10-16)12-22-20(24)9-7-14-6-8-17(18(11-14)26-2)27-13-19(21)23/h3-11H,12-13H2,1-2H3,(H2,21,23)(H,22,24)/b9-7+
InChIKeyZHFKQWOAPANQOW-VQHVLOKHSA-N
XLogP1.90
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-ethoxyphenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 98812303
(E)-3-(3-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]prop-2-enamide
CID 27838770
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]prop-2-enamide
CID 95172589
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide (CID 9456421) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide is COc1cccc(CNC(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)c1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is ZHFKQWOAPANQOW-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-25-16-5-3-4-15(10-16)12-22-20(24)9-7-14-6-8-17(18(11-14)26-2)27-13-19(21)23/h3-11H,12-13H2,1-2H3,(H2,21,23)(H,22,24)/b9-7+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 370.41 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[(3-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9456421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).