(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide

C27H31NO4 — CID 164579280

IUPAC(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide
SMILESC=C[C@@H](OC1CCCCC1)[C@H](C(=O)NCc1ccccc1)c1coc2cc(OC)ccc12
InChIInChI=1S/C27H31NO4/c1-3-24(32-20-12-8-5-9-13-20)26(27(29)28-17-19-10-6-4-7-11-19)23-18-31-25-16-21(30-2)14-15-22(23)25/h3-4,6-7,10-11,14-16,18,20,24,26H,1,5,8-9,12-13,17H2,2H3,(H,28,29)/t24-,26-/m1/s1
InChIKeyQOMRSHPHUDUNJR-AOYPEHQESA-N
MW433.55 g/mol
LogP5.75
Rot. Bonds9

About (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide

(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide (PubChem CID 164579280) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide
PubChem CID164579280
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide
SMILESC=C[C@@H](OC1CCCCC1)[C@H](C(=O)NCc1ccccc1)c1coc2cc(OC)ccc12
InChIInChI=1S/C27H31NO4/c1-3-24(32-20-12-8-5-9-13-20)26(27(29)28-17-19-10-6-4-7-11-19)23-18-31-25-16-21(30-2)14-15-22(23)25/h3-4,6-7,10-11,14-16,18,20,24,26H,1,5,8-9,12-13,17H2,2H3,(H,28,29)/t24-,26-/m1/s1
InChIKeyQOMRSHPHUDUNJR-AOYPEHQESA-N
XLogP5.75
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(4-methoxyphenyl)pent-4-enamide
CID 164579276
N-benzyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2598100
N-cycloheptyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2477196
N-(2-amino-1-cyclohexylethyl)-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 119590691
(2S)-2-amino-N-[(4-cyclohexyloxyphenyl)methyl]-3-phenylpropanamide
CID 119312794
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
2-(6-methoxy-1-benzofuran-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 134054992
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 31449553
methyl 2-(6-methoxy-1-benzofuran-3-yl)-3-oxobutanoate
CID 23151510
cis-(1S,3R)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677153
2-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-phenylacetamide;hydrochloride
CID 119334420
2-(6-methoxy-1-benzofuran-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 27742710

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide?
The IUPAC name of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide (CID 164579280) is (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide.
What is the SMILES notation for (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide?
The canonical SMILES for (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide is C=C[C@@H](OC1CCCCC1)[C@H](C(=O)NCc1ccccc1)c1coc2cc(OC)ccc12.
What is the InChIKey of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide?
The InChIKey is QOMRSHPHUDUNJR-AOYPEHQESA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-24(32-20-12-8-5-9-13-20)26(27(29)28-17-19-10-6-4-7-11-19)23-18-31-25-16-21(30-2)14-15-22(23)25/h3-4,6-7,10-11,14-16,18,20,24,26H,1,5,8-9,12-13,17H2,2H3,(H,28,29)/t24-,26-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide?
(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide has a molecular weight of 433.55 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-3-cyclohexyloxy-2-(6-methoxy-1-benzofuran-3-yl)pent-4-enamide is sourced from PubChem (CID 164579280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).