(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide

C16H21N3O3 — CID 108837727

IUPAC(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)19-15(20)11(9-17)10-18-13-8-12(21-4)6-7-14(13)22-5/h6-8,10,18H,1-5H3,(H,19,20)/b11-10-
InChIKeyMYEDOVJRFYHIHS-KHPPLWFESA-N
MW303.36 g/mol
LogP2.44
Rot. Bonds5

About (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide

(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide (PubChem CID 108837727) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
PubChem CID108837727
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(OC)c(N/C=C(/C#N)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)19-15(20)11(9-17)10-18-13-8-12(21-4)6-7-14(13)22-5/h6-8,10,18H,1-5H3,(H,19,20)/b11-10-
InChIKeyMYEDOVJRFYHIHS-KHPPLWFESA-N
XLogP2.44
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.44
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

(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846251
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848862
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850545
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide (CID 108837727) is (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide is COc1ccc(OC)c(N/C=C(/C#N)C(=O)NC(C)(C)C)c1.
What is the InChIKey of (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
The InChIKey is MYEDOVJRFYHIHS-KHPPLWFESA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)19-15(20)11(9-17)10-18-13-8-12(21-4)6-7-14(13)22-5/h6-8,10,18H,1-5H3,(H,19,20)/b11-10-.
What are the key properties of (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide?
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108837727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).