2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide

C20H18ClN3O3 — CID 2452899

IUPAC2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCOCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C20H18ClN3O3/c1-27-10-9-23-19(25)15(13-22)11-14-5-4-6-16(12-14)24-20(26)17-7-2-3-8-18(17)21/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26)/b15-11+
InChIKeyZWRYOVQNLCBVNI-RVDMUPIBSA-N
MW383.84 g/mol
LogP3.26
Rot. Bonds7

About 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 2452899) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID2452899
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCOCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C20H18ClN3O3/c1-27-10-9-23-19(25)15(13-22)11-14-5-4-6-16(12-14)24-20(26)17-7-2-3-8-18(17)21/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26)/b15-11+
InChIKeyZWRYOVQNLCBVNI-RVDMUPIBSA-N
XLogP3.26
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide (CID 2452899) is 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide is COCCNC(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is ZWRYOVQNLCBVNI-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-27-10-9-23-19(25)15(13-22)11-14-5-4-6-16(12-14)24-20(26)17-7-2-3-8-18(17)21/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26)/b15-11+.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 383.84 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 2452899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).