(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide

C28H31NO2 — CID 164579293

IUPAC(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide
SMILESC=C[C@@H](OCCCc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C28H31NO2/c1-3-26(31-20-10-15-23-11-6-4-7-12-23)27(25-18-16-22(2)17-19-25)28(30)29-21-24-13-8-5-9-14-24/h3-9,11-14,16-19,26-27H,1,10,15,20-21H2,2H3,(H,29,30)/t26-,27-/m1/s1
InChIKeyNLVDZPKZZGBHIK-KAYWLYCHSA-N
MW413.56 g/mol
LogP5.60
Rot. Bonds11

About (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide

(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide (PubChem CID 164579293) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide
PubChem CID164579293
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide
SMILESC=C[C@@H](OCCCc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C28H31NO2/c1-3-26(31-20-10-15-23-11-6-4-7-12-23)27(25-18-16-22(2)17-19-25)28(30)29-21-24-13-8-5-9-14-24/h3-9,11-14,16-19,26-27H,1,10,15,20-21H2,2H3,(H,29,30)/t26-,27-/m1/s1
InChIKeyNLVDZPKZZGBHIK-KAYWLYCHSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993
(2R,3R)-N-benzyl-3-cyclohexyloxy-2-(4-methoxyphenyl)pent-4-enamide
CID 164579276
(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
CID 164899001
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594
2-amino-2-(4-methylphenyl)-N-[3-(2-phenylethoxy)propyl]acetamide
CID 120667657
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
3-(4-methylphenyl)-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]propan-1-amine
CID 121338178
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
(2R)-N-[(4-methylphenyl)methyl]-2-phenoxypropanamide
CID 670065
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793
3-benzhydryloxypropylbenzene
CID 11255103

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide?
The IUPAC name of (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide (CID 164579293) is (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide.
What is the SMILES notation for (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide?
The canonical SMILES for (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide is C=C[C@@H](OCCCc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide?
The InChIKey is NLVDZPKZZGBHIK-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H31NO2/c1-3-26(31-20-10-15-23-11-6-4-7-12-23)27(25-18-16-22(2)17-19-25)28(30)29-21-24-13-8-5-9-14-24/h3-9,11-14,16-19,26-27H,1,10,15,20-21H2,2H3,(H,29,30)/t26-,27-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide?
(2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide has a molecular weight of 413.56 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-2-(4-methylphenyl)-3-(3-phenylpropoxy)pent-4-enamide is sourced from PubChem (CID 164579293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).