N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C16H16FN3O2 — CID 103598565

IUPACN,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(CCC#N)CCC#N)cc1F
InChIInChI=1S/C16H16FN3O2/c1-22-15-6-4-13(12-14(15)17)5-7-16(21)20(10-2-8-18)11-3-9-19/h4-7,12H,2-3,10-11H2,1H3
InChIKeyYPXSLKLOABNBEJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.50
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 103598565) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID103598565
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC NameN,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(CCC#N)CCC#N)cc1F
InChIInChI=1S/C16H16FN3O2/c1-22-15-6-4-13(12-14(15)17)5-7-16(21)20(10-2-8-18)11-3-9-19/h4-7,12H,2-3,10-11H2,1H3
InChIKeyYPXSLKLOABNBEJ-UHFFFAOYSA-N
XLogP2.50
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001501
(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 47148587
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylprop-2-enamide
CID 61039442
N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
CID 78805506
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109122
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]prop-2-enamide
CID 35605636
(E)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071
N-cyclopentyl-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103597835

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 103598565) is N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)N(CCC#N)CCC#N)cc1F.
What is the InChIKey of N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is YPXSLKLOABNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-22-15-6-4-13(12-14(15)17)5-7-16(21)20(10-2-8-18)11-3-9-19/h4-7,12H,2-3,10-11H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 301.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 103598565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).