(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide

C15H15Cl2N3O2 — CID 108821705

IUPAC(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O2/c16-13-4-3-11(6-14(13)17)20-15(21)10(7-18)8-19-9-12-2-1-5-22-12/h3-4,6,8,12,19H,1-2,5,9H2,(H,20,21)/b10-8-
InChIKeyGNBHVYRFIBMKOY-NTMALXAHSA-N
MW340.21 g/mol
LogP3.11
Rot. Bonds5

About (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (PubChem CID 108821705) has the molecular formula C15H15Cl2N3O2 and a molecular weight of 340.21 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
PubChem CID108821705
Molecular FormulaC15H15Cl2N3O2
Molecular Weight340.21 g/mol
Exact Mass339.05
IUPAC Name(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O2/c16-13-4-3-11(6-14(13)17)20-15(21)10(7-18)8-19-9-12-2-1-5-22-12/h3-4,6,8,12,19H,1-2,5,9H2,(H,20,21)/b10-8-
InChIKeyGNBHVYRFIBMKOY-NTMALXAHSA-N
XLogP3.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.11
H-Bond Donors ≤ 52
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

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108818415
(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108852925
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108821769
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016147
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108832867
N'-(3-chloro-4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7256111
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108821772

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (CID 108821705) is (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is N#C/C(=C/NCC1CCCO1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The InChIKey is GNBHVYRFIBMKOY-NTMALXAHSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2/c16-13-4-3-11(6-14(13)17)20-15(21)10(7-18)8-19-9-12-2-1-5-22-12/h3-4,6,8,12,19H,1-2,5,9H2,(H,20,21)/b10-8-.
What are the key properties of (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide has a molecular weight of 340.21 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108821705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).