(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide

C17H23N3O2 — CID 108833483

IUPAC(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCCOC
InChIInChI=1S/C17H23N3O2/c1-4-13(2)15-7-5-6-8-16(15)20-12-14(11-18)17(21)19-9-10-22-3/h5-8,12-13,20H,4,9-10H2,1-3H3,(H,19,21)/b14-12-
InChIKeyIOBSXMJUHSAZCL-OWBHPGMISA-N
MW301.39 g/mol
LogP2.78
Rot. Bonds8

About (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 108833483) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
PubChem CID108833483
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCCOC
InChIInChI=1S/C17H23N3O2/c1-4-13(2)15-7-5-6-8-16(15)20-12-14(11-18)17(21)19-9-10-22-3/h5-8,12-13,20H,4,9-10H2,1-3H3,(H,19,21)/b14-12-
InChIKeyIOBSXMJUHSAZCL-OWBHPGMISA-N
XLogP2.78
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.78
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)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194
(Z)-2-cyano-3-(2-fluoroanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833327
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833289
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857644
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-2-cyano-3-(2-ethylanilino)-N-propylprop-2-enamide
CID 108820394
2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
CID 108843944
(Z)-2-cyano-N-(2-methoxyethyl)-3-(4-methylanilino)prop-2-enamide
CID 108833181
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide (CID 108833483) is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)NCCOC.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is IOBSXMJUHSAZCL-OWBHPGMISA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-13(2)15-7-5-6-8-16(15)20-12-14(11-18)17(21)19-9-10-22-3/h5-8,12-13,20H,4,9-10H2,1-3H3,(H,19,21)/b14-12-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide?
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 108833483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).