(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide

C21H26N2O2 — CID 162745291

IUPAC(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
SMILESC/C(=C\c1ccccc1)C(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C21H26N2O2/c1-16(13-17-7-5-4-6-8-17)21(25)22-15-19(23(2)3)14-18-9-11-20(24)12-10-18/h4-13,19,24H,14-15H2,1-3H3,(H,22,25)/b16-13+/t19-/m0/s1
InChIKeyVMPUXHVYZWVPAV-XAVZPLJISA-N
MW338.45 g/mol
LogP3.08
Rot. Bonds7

About (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide

(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide (PubChem CID 162745291) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
PubChem CID162745291
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
SMILESC/C(=C\c1ccccc1)C(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C21H26N2O2/c1-16(13-17-7-5-4-6-8-17)21(25)22-15-19(23(2)3)14-18-9-11-20(24)12-10-18/h4-13,19,24H,14-15H2,1-3H3,(H,22,25)/b16-13+/t19-/m0/s1
InChIKeyVMPUXHVYZWVPAV-XAVZPLJISA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.08
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

cis-(1R,2S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 139568768
(E)-N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-phenylprop-2-enamide
CID 110302846
1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135213883
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
N-[2-(dimethylamino)-3-phenylpropyl]-3,3-dimethylbutanamide
CID 47007668
(E)-2-methyl-3-phenyl-N-(2-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 110301626
1-[(Z)-4-amino-3-hydrazinylbut-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 142400571
N-[2-(dimethylamino)-3-phenylpropyl]-4-oxo-4-phenylbutanamide
CID 75844778
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea
CID 86912708
acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 142400626
N-[2-(dimethylamino)-3-phenylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51150482

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide (CID 162745291) is (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide is C/C(=C\c1ccccc1)C(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C.
What is the InChIKey of (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide?
The InChIKey is VMPUXHVYZWVPAV-XAVZPLJISA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16(13-17-7-5-4-6-8-17)21(25)22-15-19(23(2)3)14-18-9-11-20(24)12-10-18/h4-13,19,24H,14-15H2,1-3H3,(H,22,25)/b16-13+/t19-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide?
(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide has a molecular weight of 338.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 162745291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).