2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

C16H17Cl2N3O2 — CID 3140310

IUPAC2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C16H17Cl2N3O2/c17-14-2-1-12(10-15(14)18)9-13(11-19)16(22)20-3-4-21-5-7-23-8-6-21/h1-2,9-10H,3-8H2,(H,20,22)
InChIKeyXZSJZCNQKUQZEO-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.35
Rot. Bonds5

About 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide

2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 3140310) has the molecular formula C16H17Cl2N3O2 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID3140310
Molecular FormulaC16H17Cl2N3O2
Molecular Weight354.24 g/mol
Exact Mass353.07
IUPAC Name2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C16H17Cl2N3O2/c17-14-2-1-12(10-15(14)18)9-13(11-19)16(22)20-3-4-21-5-7-23-8-6-21/h1-2,9-10H,3-8H2,(H,20,22)
InChIKeyXZSJZCNQKUQZEO-UHFFFAOYSA-N
XLogP2.35
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 845852
(E)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 146025171
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 6076999
3-(4-tert-butylphenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 3319779
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108821769
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5329267
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862997

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 3140310) is 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is N#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is XZSJZCNQKUQZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2/c17-14-2-1-12(10-15(14)18)9-13(11-19)16(22)20-3-4-21-5-7-23-8-6-21/h1-2,9-10H,3-8H2,(H,20,22).
What are the key properties of 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide?
2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 354.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dichlorophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 3140310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).