(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide

C16H21N3O2 — CID 108836628

IUPAC(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1C
InChIInChI=1S/C16H21N3O2/c1-12-5-6-15(13(2)9-12)19-11-14(10-17)16(20)18-7-4-8-21-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,18,20)/b14-11-
InChIKeyZNGWRJRZCSDWEI-KAMYIIQDSA-N
MW287.36 g/mol
LogP2.28
Rot. Bonds7

About (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide

(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836628) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836628
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1C
InChIInChI=1S/C16H21N3O2/c1-12-5-6-15(13(2)9-12)19-11-14(10-17)16(20)18-7-4-8-21-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,18,20)/b14-11-
InChIKeyZNGWRJRZCSDWEI-KAMYIIQDSA-N
XLogP2.28
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836632
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834219
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834231
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108834031
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide (CID 108836628) is (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\Nc1ccc(C)cc1C.
What is the InChIKey of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is ZNGWRJRZCSDWEI-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-5-6-15(13(2)9-12)19-11-14(10-17)16(20)18-7-4-8-21-3/h5-6,9,11,19H,4,7-8H2,1-3H3,(H,18,20)/b14-11-.
What are the key properties of (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 287.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).