(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide

C27H29NO2 — CID 99959671

IUPAC(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO2/c1-20(2)18-26(23-14-16-24(30-3)17-15-23)28-27(29)25(22-12-8-5-9-13-22)19-21-10-6-4-7-11-21/h4-17,19-20,26H,18H2,1-3H3,(H,28,29)/b25-19+/t26-/m1/s1
InChIKeyLWOXQROCMBXAPB-VFPBWNIXSA-N
MW399.53 g/mol
LogP6.14
Rot. Bonds8

About (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide

(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide (PubChem CID 99959671) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide
PubChem CID99959671
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO2/c1-20(2)18-26(23-14-16-24(30-3)17-15-23)28-27(29)25(22-12-8-5-9-13-22)19-21-10-6-4-7-11-21/h4-17,19-20,26H,18H2,1-3H3,(H,28,29)/b25-19+/t26-/m1/s1
InChIKeyLWOXQROCMBXAPB-VFPBWNIXSA-N
XLogP6.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 99956117
(E)-3-(4-methoxyphenyl)-2-phenyl-N-[(1R)-1-phenylpropyl]prop-2-enamide
CID 94018955
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28566628
1-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylurea
CID 92685488
(E)-3-(furan-2-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-2-phenylprop-2-enamide
CID 92684194
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 100666620
2,3-diphenyl-N-propan-2-ylprop-2-enamide
CID 718287
(E)-2,3-diphenyl-N-propan-2-ylprop-2-enamide
CID 718290
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide (CID 99959671) is (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide is COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide?
The InChIKey is LWOXQROCMBXAPB-VFPBWNIXSA-N. The full InChI is InChI=1S/C27H29NO2/c1-20(2)18-26(23-14-16-24(30-3)17-15-23)28-27(29)25(22-12-8-5-9-13-22)19-21-10-6-4-7-11-21/h4-17,19-20,26H,18H2,1-3H3,(H,28,29)/b25-19+/t26-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide?
(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide has a molecular weight of 399.53 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2,3-diphenylprop-2-enamide is sourced from PubChem (CID 99959671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).