(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide

C20H20FN3O — CID 108824889

IUPAC(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\NCc1ccccc1F
InChIInChI=1S/C20H20FN3O/c1-14(2)17-8-4-6-10-19(17)24-20(25)16(11-22)13-23-12-15-7-3-5-9-18(15)21/h3-10,13-14,23H,12H2,1-2H3,(H,24,25)/b16-13-
InChIKeyPVLIOLKGNSCCAK-SSZFMOIBSA-N
MW337.40 g/mol
LogP4.08
Rot. Bonds6

About (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108824889) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID108824889
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\NCc1ccccc1F
InChIInChI=1S/C20H20FN3O/c1-14(2)17-8-4-6-10-19(17)24-20(25)16(11-22)13-23-12-15-7-3-5-9-18(15)21/h3-10,13-14,23H,12H2,1-2H3,(H,24,25)/b16-13-
InChIKeyPVLIOLKGNSCCAK-SSZFMOIBSA-N
XLogP4.08
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820788
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860210
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824885
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108850526
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824956
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
CID 108844185
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824673
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853127

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 108824889) is (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccccc1NC(=O)/C(C#N)=C\NCc1ccccc1F.
What is the InChIKey of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is PVLIOLKGNSCCAK-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-14(2)17-8-4-6-10-19(17)24-20(25)16(11-22)13-23-12-15-7-3-5-9-18(15)21/h3-10,13-14,23H,12H2,1-2H3,(H,24,25)/b16-13-.
What are the key properties of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 337.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108824889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).