(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide

C14H20N2O — CID 97053049

IUPAC(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide
SMILESC/C=C/C(=O)NC[C@H](c1ccccc1)N(C)C
InChIInChI=1S/C14H20N2O/c1-4-8-14(17)15-11-13(16(2)3)12-9-6-5-7-10-12/h4-10,13H,11H2,1-3H3,(H,15,17)/b8-4+/t13-/m1/s1
InChIKeyAHHYTERLDWLDFF-FLUIGGAXSA-N
MW232.33 g/mol
LogP1.98
Rot. Bonds5

About (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide

(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide (PubChem CID 97053049) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide
PubChem CID97053049
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide
SMILESC/C=C/C(=O)NC[C@H](c1ccccc1)N(C)C
InChIInChI=1S/C14H20N2O/c1-4-8-14(17)15-11-13(16(2)3)12-9-6-5-7-10-12/h4-10,13H,11H2,1-3H3,(H,15,17)/b8-4+/t13-/m1/s1
InChIKeyAHHYTERLDWLDFF-FLUIGGAXSA-N
XLogP1.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
3-(1,3-benzodioxol-5-yl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 7041597
(2R)-2-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 39869905
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
2-(benzhydrylamino)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112799826
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methylbenzamide
CID 2421982
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153
2-amino-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]acetamide
CID 61251719
N-[(2R)-2-(dimethylamino)-2-phenylethyl]pyridine-4-carboxamide
CID 32730765
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide (CID 97053049) is (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide is C/C=C/C(=O)NC[C@H](c1ccccc1)N(C)C.
What is the InChIKey of (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide?
The InChIKey is AHHYTERLDWLDFF-FLUIGGAXSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-8-14(17)15-11-13(16(2)3)12-9-6-5-7-10-12/h4-10,13H,11H2,1-3H3,(H,15,17)/b8-4+/t13-/m1/s1.
What are the key properties of (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide?
(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide has a molecular weight of 232.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide is sourced from PubChem (CID 97053049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).