4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide

C22H26N2O4 — CID 134052092

IUPAC4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C)cc2)ccc1OC
InChIInChI=1S/C22H26N2O4/c1-5-28-20-14-16(8-12-19(20)27-4)9-13-21(25)23-15-17-6-10-18(11-7-17)22(26)24(2)3/h6-14H,5,15H2,1-4H3,(H,23,25)/b13-9+
InChIKeyYUNXMDCGHGWTCF-UKTHLTGXSA-N
MW382.46 g/mol
LogP3.13
Rot. Bonds8

About 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 134052092) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID134052092
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCOc1cc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C)cc2)ccc1OC
InChIInChI=1S/C22H26N2O4/c1-5-28-20-14-16(8-12-19(20)27-4)9-13-21(25)23-15-17-6-10-18(11-7-17)22(26)24(2)3/h6-14H,5,15H2,1-4H3,(H,23,25)/b13-9+
InChIKeyYUNXMDCGHGWTCF-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

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
4-[[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541731
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86950665
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32849699

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide (CID 134052092) is 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide is CCOc1cc(/C=C/C(=O)NCc2ccc(C(=O)N(C)C)cc2)ccc1OC.
What is the InChIKey of 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is YUNXMDCGHGWTCF-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-28-20-14-16(8-12-19(20)27-4)9-13-21(25)23-15-17-6-10-18(11-7-17)22(26)24(2)3/h6-14H,5,15H2,1-4H3,(H,23,25)/b13-9+.
What are the key properties of 4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide 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-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 134052092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).