(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide

C16H21N3O3 — CID 108814989

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCC(C)C)cc1OC
InChIInChI=1S/C16H21N3O3/c1-11(2)9-18-10-12(8-17)16(20)19-13-5-6-14(21-3)15(7-13)22-4/h5-7,10-11,18H,9H2,1-4H3,(H,19,20)/b12-10-
InChIKeyJXTATKGDEDKXGE-BENRWUELSA-N
MW303.36 g/mol
LogP2.30
Rot. Bonds7

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide (PubChem CID 108814989) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
PubChem CID108814989
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCC(C)C)cc1OC
InChIInChI=1S/C16H21N3O3/c1-11(2)9-18-10-12(8-17)16(20)19-13-5-6-14(21-3)15(7-13)22-4/h5-7,10-11,18H,9H2,1-4H3,(H,19,20)/b12-10-
InChIKeyJXTATKGDEDKXGE-BENRWUELSA-N
XLogP2.30
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108815266
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108815287
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2405063
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide (CID 108814989) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NCC(C)C)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide?
The InChIKey is JXTATKGDEDKXGE-BENRWUELSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(2)9-18-10-12(8-17)16(20)19-13-5-6-14(21-3)15(7-13)22-4/h5-7,10-11,18H,9H2,1-4H3,(H,19,20)/b12-10-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide is sourced from PubChem (CID 108814989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).