N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide

C22H26N2O4 — CID 38203835

IUPACN-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
SMILESCCOc1ccc(/C=C/C(=O)NCCNC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C22H26N2O4/c1-3-27-19-12-10-17(16-20(19)28-4-2)11-13-21(25)23-14-15-24-22(26)18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,25)(H,24,26)/b13-11+
InChIKeyMXOUPSJAEZALOD-ACCUITESSA-N
MW382.46 g/mol
LogP3.04
Rot. Bonds10

About N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide

N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide (PubChem CID 38203835) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
PubChem CID38203835
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
SMILESCCOc1ccc(/C=C/C(=O)NCCNC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C22H26N2O4/c1-3-27-19-12-10-17(16-20(19)28-4-2)11-13-21(25)23-14-15-24-22(26)18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,25)(H,24,26)/b13-11+
InChIKeyMXOUPSJAEZALOD-ACCUITESSA-N
XLogP3.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 33317052
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 55932798
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 8781311
2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 55338622
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide (CID 38203835) is N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide is CCOc1ccc(/C=C/C(=O)NCCNC(=O)c2ccccc2)cc1OCC.
What is the InChIKey of N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide?
The InChIKey is MXOUPSJAEZALOD-ACCUITESSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-27-19-12-10-17(16-20(19)28-4-2)11-13-21(25)23-14-15-24-22(26)18-8-6-5-7-9-18/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,25)(H,24,26)/b13-11+.
What are the key properties of N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide?
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide is sourced from PubChem (CID 38203835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).