(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide

C20H21N3O — CID 948947

IUPAC(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H21N3O/c1-14-6-5-7-18(22-14)23-19(24)16(13-21)12-15-8-10-17(11-9-15)20(2,3)4/h5-12H,1-4H3,(H,22,23,24)/b16-12+
InChIKeyKNFJAQLUNBXLNV-FOWTUZBSSA-N
MW319.41 g/mol
LogP4.23
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide (PubChem CID 948947) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide
PubChem CID948947
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C20H21N3O/c1-14-6-5-7-18(22-14)23-19(24)16(13-21)12-15-8-10-17(11-9-15)20(2,3)4/h5-12H,1-4H3,(H,22,23,24)/b16-12+
InChIKeyKNFJAQLUNBXLNV-FOWTUZBSSA-N
XLogP4.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-cyano-3-(4-methylphenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 3336662
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
(E)-N-(6-methyl-2-pyridinyl)-2,3-diphenylprop-2-enamide
CID 889937
N-[(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18859858
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(E)-3-(4-tert-butylphenyl)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 18225943
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108860839
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(E)-2-cyano-3-(4-hydroxyphenyl)-N-(4-methyl-2-pyridinyl)prop-2-enamide
CID 82109222
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide (CID 948947) is (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide?
The InChIKey is KNFJAQLUNBXLNV-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-6-5-7-18(22-14)23-19(24)16(13-21)12-15-8-10-17(11-9-15)20(2,3)4/h5-12H,1-4H3,(H,22,23,24)/b16-12+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-cyano-N-(6-methyl-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 948947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).