(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide

C16H21N3O3 — CID 108857518

IUPAC(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\NCCOCCO)c1C
InChIInChI=1S/C16H21N3O3/c1-12-4-3-5-15(13(12)2)19-16(21)14(10-17)11-18-6-8-22-9-7-20/h3-5,11,18,20H,6-9H2,1-2H3,(H,19,21)/b14-11-
InChIKeyQMQKEGZPLGCSDL-KAMYIIQDSA-N
MW303.36 g/mol
LogP1.25
Rot. Bonds8

About (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide (PubChem CID 108857518) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide
PubChem CID108857518
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\NCCOCCO)c1C
InChIInChI=1S/C16H21N3O3/c1-12-4-3-5-15(13(12)2)19-16(21)14(10-17)11-18-6-8-22-9-7-20/h3-5,11,18,20H,6-9H2,1-2H3,(H,19,21)/b14-11-
InChIKeyQMQKEGZPLGCSDL-KAMYIIQDSA-N
XLogP1.25
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
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)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108842985
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enamide
CID 108857472
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108857466
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108823700
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833289
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(2-methoxyethylamino)prop-2-enamide
CID 108850681
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide (CID 108857518) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\NCCOCCO)c1C.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide?
The InChIKey is QMQKEGZPLGCSDL-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12-4-3-5-15(13(12)2)19-16(21)14(10-17)11-18-6-8-22-9-7-20/h3-5,11,18,20H,6-9H2,1-2H3,(H,19,21)/b14-11-.
What are the key properties of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide is sourced from PubChem (CID 108857518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).