4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C22H26N2O4 — CID 8966743

IUPAC4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1OC
InChIInChI=1S/C22H26N2O4/c1-5-28-19-12-8-16(14-20(19)27-4)9-13-21(25)24(3)15-17-6-10-18(11-7-17)22(26)23-2/h6-14H,5,15H2,1-4H3,(H,23,26)/b13-9+
InChIKeyLUKYYBAESYHPHC-UKTHLTGXSA-N
MW382.46 g/mol
LogP3.13
Rot. Bonds8

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

4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8966743) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8966743
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1OC
InChIInChI=1S/C22H26N2O4/c1-5-28-19-12-8-16(14-20(19)27-4)9-13-21(25)24(3)15-17-6-10-18(11-7-17)22(26)23-2/h6-14H,5,15H2,1-4H3,(H,23,26)/b13-9+
InChIKeyLUKYYBAESYHPHC-UKTHLTGXSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966182
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
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
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
(E)-3-(3-bromophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 2450532
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 30798112
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-ethoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 55371994
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8966743) is 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1OC.
What is the InChIKey of 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is LUKYYBAESYHPHC-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-28-19-12-8-16(14-20(19)27-4)9-13-21(25)24(3)15-17-6-10-18(11-7-17)22(26)23-2/h6-14H,5,15H2,1-4H3,(H,23,26)/b13-9+.
What are the key properties of 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8966743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).