(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide

C15H21N3O2 — CID 134827866

IUPAC(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide
SMILESC[C@H](NC(=O)/C=C/CN(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C15H21N3O2/c1-12(16-14(19)10-7-11-18(2)3)15(20)17-13-8-5-4-6-9-13/h4-10,12H,11H2,1-3H3,(H,16,19)(H,17,20)/b10-7+/t12-/m0/s1
InChIKeyGQQMFUHKXUXTGH-PMDBQALLSA-N
MW275.35 g/mol
LogP1.25
Rot. Bonds6

About (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 134827866) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide
PubChem CID134827866
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide
SMILESC[C@H](NC(=O)/C=C/CN(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C15H21N3O2/c1-12(16-14(19)10-7-11-18(2)3)15(20)17-13-8-5-4-6-9-13/h4-10,12H,11H2,1-3H3,(H,16,19)(H,17,20)/b10-7+/t12-/m0/s1
InChIKeyGQQMFUHKXUXTGH-PMDBQALLSA-N
XLogP1.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
(E)-N-[bis(2-methylphenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146097655
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
7-amino-N-(1-anilino-1-oxopropan-2-yl)heptanamide
CID 119785013
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-phenylpropanamide
CID 43401445

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide (CID 134827866) is (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide is C[C@H](NC(=O)/C=C/CN(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GQQMFUHKXUXTGH-PMDBQALLSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-12(16-14(19)10-7-11-18(2)3)15(20)17-13-8-5-4-6-9-13/h4-10,12H,11H2,1-3H3,(H,16,19)(H,17,20)/b10-7+/t12-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134827866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).