4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C23H26N2O4 — CID 8966182

IUPAC4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESC=CCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1OC
InChIInChI=1S/C23H26N2O4/c1-5-14-29-20-12-8-17(15-21(20)28-4)9-13-22(26)25(3)16-18-6-10-19(11-7-18)23(27)24-2/h5-13,15H,1,14,16H2,2-4H3,(H,24,27)/b13-9+
InChIKeyZRUXVSBJTVYZDJ-UKTHLTGXSA-N
MW394.47 g/mol
LogP3.29
Rot. Bonds9

About 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8966182) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8966182
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESC=CCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1OC
InChIInChI=1S/C23H26N2O4/c1-5-14-29-20-12-8-17(15-21(20)28-4)9-13-22(26)25(3)16-18-6-10-19(11-7-18)23(27)24-2/h5-13,15H,1,14,16H2,2-4H3,(H,24,27)/b13-9+
InChIKeyZRUXVSBJTVYZDJ-UKTHLTGXSA-N
XLogP3.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
4-[[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967021
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-prop-2-enoxybenzamide
CID 55575895
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8966182) is 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is C=CCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1OC.
What is the InChIKey of 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is ZRUXVSBJTVYZDJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-5-14-29-20-12-8-17(15-21(20)28-4)9-13-22(26)25(3)16-18-6-10-19(11-7-18)23(27)24-2/h5-13,15H,1,14,16H2,2-4H3,(H,24,27)/b13-9+.
What are the key properties of 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 394.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8966182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).