2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide

C20H19N3O3 — CID 108923387

IUPAC2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc(NC(=O)CC#N)cc2)c1
InChIInChI=1S/C20H19N3O3/c1-26-18-4-2-3-15(13-18)7-10-19(24)22-14-16-5-8-17(9-6-16)23-20(25)11-12-21/h2-10,13H,11,14H2,1H3,(H,22,24)(H,23,25)/b10-7+
InChIKeyJALDTYVROJROHL-JXMROGBWSA-N
MW349.39 g/mol
LogP2.88
Rot. Bonds7

About 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide

2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide (PubChem CID 108923387) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
PubChem CID108923387
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc(NC(=O)CC#N)cc2)c1
InChIInChI=1S/C20H19N3O3/c1-26-18-4-2-3-15(13-18)7-10-19(24)22-14-16-5-8-17(9-6-16)23-20(25)11-12-21/h2-10,13H,11,14H2,1H3,(H,22,24)(H,23,25)/b10-7+
InChIKeyJALDTYVROJROHL-JXMROGBWSA-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

(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
2-cyano-N-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propyl]acetamide
CID 108924406
2-cyano-N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924167
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924171
tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918615
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 26664640
N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864061

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide (CID 108923387) is 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide is COc1cccc(/C=C/C(=O)NCc2ccc(NC(=O)CC#N)cc2)c1.
What is the InChIKey of 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
The InChIKey is JALDTYVROJROHL-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-18-4-2-3-15(13-18)7-10-19(24)22-14-16-5-8-17(9-6-16)23-20(25)11-12-21/h2-10,13H,11,14H2,1H3,(H,22,24)(H,23,25)/b10-7+.
What are the key properties of 2-cyano-N-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide?
2-cyano-N-[4-[[[(E)-3-(3-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-[4-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 108923387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).