(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide

C15H22N2O — CID 39399219

IUPAC(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCC[C@@H](C)NC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O/c1-5-12(2)16-15(18)11-8-13-6-9-14(10-7-13)17(3)4/h6-12H,5H2,1-4H3,(H,16,18)/b11-8+/t12-/m1/s1
InChIKeyBSTWHYNLUMBZAU-JATZPVMKSA-N
MW246.35 g/mol
LogP2.68
Rot. Bonds5

About (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide

(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 39399219) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
PubChem CID39399219
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESCC[C@@H](C)NC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O/c1-5-12(2)16-15(18)11-8-13-6-9-14(10-7-13)17(3)4/h6-12H,5H2,1-4H3,(H,16,18)/b11-8+/t12-/m1/s1
InChIKeyBSTWHYNLUMBZAU-JATZPVMKSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide (CID 39399219) is (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide is CC[C@@H](C)NC(=O)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is BSTWHYNLUMBZAU-JATZPVMKSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-12(2)16-15(18)11-8-13-6-9-14(10-7-13)17(3)4/h6-12H,5H2,1-4H3,(H,16,18)/b11-8+/t12-/m1/s1.
What are the key properties of (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 246.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 39399219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).