(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide

C18H23N3O2 — CID 108834108

IUPAC(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\N1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O2/c1-2-23-11-5-9-20-18(22)17(12-19)14-21-10-8-15-6-3-4-7-16(15)13-21/h3-4,6-7,14H,2,5,8-11,13H2,1H3,(H,20,22)/b17-14-
InChIKeyXLSCPXRPKSSGKH-VKAVYKQESA-N
MW313.40 g/mol
LogP1.99
Rot. Bonds7

About (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 108834108) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID108834108
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\N1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O2/c1-2-23-11-5-9-20-18(22)17(12-19)14-21-10-8-15-6-3-4-7-16(15)13-21/h3-4,6-7,14H,2,5,8-11,13H2,1H3,(H,20,22)/b17-14-
InChIKeyXLSCPXRPKSSGKH-VKAVYKQESA-N
XLogP1.99
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylprop-2-enamide
CID 108820341
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863075
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839317
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108506566
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)prop-2-enamide
CID 108858648
(E)-2-cyano-N-(3-ethoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 9353270

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide (CID 108834108) is (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C\N1CCc2ccccc2C1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is XLSCPXRPKSSGKH-VKAVYKQESA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-23-11-5-9-20-18(22)17(12-19)14-21-10-8-15-6-3-4-7-16(15)13-21/h3-4,6-7,14H,2,5,8-11,13H2,1H3,(H,20,22)/b17-14-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 108834108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).