(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide

C18H25N3O3 — CID 108836902

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1OC
InChIInChI=1S/C18H25N3O3/c1-3-4-11-24-12-7-10-20-18(22)15(13-19)14-21-16-8-5-6-9-17(16)23-2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,20,22)/b15-14-
InChIKeyGBYZPDAQIXOSIV-PFONDFGASA-N
MW331.42 g/mol
LogP2.84
Rot. Bonds11

About (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide (PubChem CID 108836902) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
PubChem CID108836902
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1OC
InChIInChI=1S/C18H25N3O3/c1-3-4-11-24-12-7-10-20-18(22)15(13-19)14-21-16-8-5-6-9-17(16)23-2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,20,22)/b15-14-
InChIKeyGBYZPDAQIXOSIV-PFONDFGASA-N
XLogP2.84
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(3-ethoxypropyl)prop-2-enamide
CID 108834093
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108834031
(Z)-N-(3-butoxypropyl)-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108837152
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide (CID 108836902) is (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1OC.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
The InChIKey is GBYZPDAQIXOSIV-PFONDFGASA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-4-11-24-12-7-10-20-18(22)15(13-19)14-21-16-8-5-6-9-17(16)23-2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,20,22)/b15-14-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 108836902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).