2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide

C16H21ClN2O2 — CID 132967837

IUPAC2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)C(NC(=O)/C=C(\C)c1ccccc1Cl)C(C)C
InChIInChI=1S/C16H21ClN2O2/c1-10(2)15(16(21)18-4)19-14(20)9-11(3)12-7-5-6-8-13(12)17/h5-10,15H,1-4H3,(H,18,21)(H,19,20)/b11-9+
InChIKeyGYEJJJKTBBZUTJ-PKNBQFBNSA-N
MW308.81 g/mol
LogP2.63
Rot. Bonds5

About 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide

2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide (PubChem CID 132967837) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide
PubChem CID132967837
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)C(NC(=O)/C=C(\C)c1ccccc1Cl)C(C)C
InChIInChI=1S/C16H21ClN2O2/c1-10(2)15(16(21)18-4)19-14(20)9-11(3)12-7-5-6-8-13(12)17/h5-10,15H,1-4H3,(H,18,21)(H,19,20)/b11-9+
InChIKeyGYEJJJKTBBZUTJ-PKNBQFBNSA-N
XLogP2.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
(E,2R)-5-(2-chlorophenyl)-2-cyano-3-oxo-N-propan-2-ylhex-4-enamide
CID 98510073
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
CID 14711664
(2S)-2-acetamido-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 93238063
2-chloro-N-[(2S)-3-methyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 9153625
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
2-(2-chlorophenyl)-2-hydroxy-N-methylacetamide
CID 23548439

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide (CID 132967837) is 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide is CNC(=O)C(NC(=O)/C=C(\C)c1ccccc1Cl)C(C)C.
What is the InChIKey of 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide?
The InChIKey is GYEJJJKTBBZUTJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10(2)15(16(21)18-4)19-14(20)9-11(3)12-7-5-6-8-13(12)17/h5-10,15H,1-4H3,(H,18,21)(H,19,20)/b11-9+.
What are the key properties of 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide?
2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 308.81 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-chlorophenyl)but-2-enoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 132967837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).