(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide

C21H25NO2 — CID 28576382

IUPAC(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-16(2)15-20(18-10-12-19(24-3)13-11-18)22-21(23)14-9-17-7-5-4-6-8-17/h4-14,16,20H,15H2,1-3H3,(H,22,23)/b14-9+/t20-/m0/s1
InChIKeyVPCGXEQHCHJQOF-PCLFDXGNSA-N
MW323.44 g/mol
LogP4.61
Rot. Bonds7

About (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide

(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide (PubChem CID 28576382) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
PubChem CID28576382
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
SMILESCOc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-16(2)15-20(18-10-12-19(24-3)13-11-18)22-21(23)14-9-17-7-5-4-6-8-17/h4-14,16,20H,15H2,1-3H3,(H,22,23)/b14-9+/t20-/m0/s1
InChIKeyVPCGXEQHCHJQOF-PCLFDXGNSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.61
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

(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide
CID 99959671
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6276155

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide (CID 28576382) is (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide is COc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide?
The InChIKey is VPCGXEQHCHJQOF-PCLFDXGNSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16(2)15-20(18-10-12-19(24-3)13-11-18)22-21(23)14-9-17-7-5-4-6-8-17/h4-14,16,20H,15H2,1-3H3,(H,22,23)/b14-9+/t20-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide?
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide has a molecular weight of 323.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 28576382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).