N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide

C17H22N2O3 — CID 78805506

IUPACN-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
SMILESCCOc1ccc(C=CC(=O)N(C)CCC#N)cc1OCC
InChIInChI=1S/C17H22N2O3/c1-4-21-15-9-7-14(13-16(15)22-5-2)8-10-17(20)19(3)12-6-11-18/h7-10,13H,4-6,12H2,1-3H3
InChIKeyAZUOEGMXDGBYPQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.87
Rot. Bonds8

About N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide

N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 78805506) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
PubChem CID78805506
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide
SMILESCCOc1ccc(C=CC(=O)N(C)CCC#N)cc1OCC
InChIInChI=1S/C17H22N2O3/c1-4-21-15-9-7-14(13-16(15)22-5-2)8-10-17(20)19(3)12-6-11-18/h7-10,13H,4-6,12H2,1-3H3
InChIKeyAZUOEGMXDGBYPQ-UHFFFAOYSA-N
XLogP2.87
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
(E)-1-(3,4-diethoxyphenyl)-5-(dimethylamino)pent-1-en-3-one chloride
CID 21228695
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(2-methylprop-2-enyl)prop-2-enamide
CID 60592337
N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598565
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-ethoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 55371994
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide (CID 78805506) is N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide is CCOc1ccc(C=CC(=O)N(C)CCC#N)cc1OCC.
What is the InChIKey of N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is AZUOEGMXDGBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-21-15-9-7-14(13-16(15)22-5-2)8-10-17(20)19(3)12-6-11-18/h7-10,13H,4-6,12H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide?
N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 302.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(3,4-diethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 78805506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).