2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide

C20H19N3O3 — CID 108924171

IUPAC2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
SMILESCOc1ccccc1/C=C/C(=O)NCc1cccc(NC(=O)CC#N)c1
InChIInChI=1S/C20H19N3O3/c1-26-18-8-3-2-6-16(18)9-10-19(24)22-14-15-5-4-7-17(13-15)23-20(25)11-12-21/h2-10,13H,11,14H2,1H3,(H,22,24)(H,23,25)/b10-9+
InChIKeyGBKYSYXWWAJOSP-MDZDMXLPSA-N
MW349.39 g/mol
LogP2.88
Rot. Bonds7

About 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide

2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide (PubChem CID 108924171) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
PubChem CID108924171
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
SMILESCOc1ccccc1/C=C/C(=O)NCc1cccc(NC(=O)CC#N)c1
InChIInChI=1S/C20H19N3O3/c1-26-18-8-3-2-6-16(18)9-10-19(24)22-14-15-5-4-7-17(13-15)23-20(25)11-12-21/h2-10,13H,11,14H2,1H3,(H,22,24)(H,23,25)/b10-9+
InChIKeyGBKYSYXWWAJOSP-MDZDMXLPSA-N
XLogP2.88
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924167
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108923387
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
N-[3-[[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide (CID 108924171) is 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide is COc1ccccc1/C=C/C(=O)NCc1cccc(NC(=O)CC#N)c1.
What is the InChIKey of 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
The InChIKey is GBKYSYXWWAJOSP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-18-8-3-2-6-16(18)9-10-19(24)22-14-15-5-4-7-17(13-15)23-20(25)11-12-21/h2-10,13H,11,14H2,1H3,(H,22,24)(H,23,25)/b10-9+.
What are the key properties of 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide has a molecular weight of 349.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 108924171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).