(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C23H25N3O3 — CID 108846955

IUPAC(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCCc3ccccc32)cc1OC
InChIInChI=1S/C23H25N3O3/c1-16(18-10-11-21(28-2)22(13-18)29-3)25-23(27)19(14-24)15-26-12-6-8-17-7-4-5-9-20(17)26/h4-5,7,9-11,13,15-16H,6,8,12H2,1-3H3,(H,25,27)/b19-15-
InChIKeyLMDVQJXNDIWZFG-CYVLTUHYSA-N
MW391.47 g/mol
LogP3.74
Rot. Bonds6

About (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108846955) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108846955
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCCc3ccccc32)cc1OC
InChIInChI=1S/C23H25N3O3/c1-16(18-10-11-21(28-2)22(13-18)29-3)25-23(27)19(14-24)15-26-12-6-8-17-7-4-5-9-20(17)26/h4-5,7,9-11,13,15-16H,6,8,12H2,1-3H3,(H,25,27)/b19-15-
InChIKeyLMDVQJXNDIWZFG-CYVLTUHYSA-N
XLogP3.74
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847266
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846964
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851431
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(N-methylanilino)prop-2-enamide
CID 108847055
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108846955) is (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCCc3ccccc32)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is LMDVQJXNDIWZFG-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(18-10-11-21(28-2)22(13-18)29-3)25-23(27)19(14-24)15-26-12-6-8-17-7-4-5-9-20(17)26/h4-5,7,9-11,13,15-16H,6,8,12H2,1-3H3,(H,25,27)/b19-15-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108846955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).