[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C34H42N2O3 — CID 101001516

IUPAC[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C\c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H42N2O3/c1-33(2)27-39-34(3,4)36(33)32(37)38-24-14-21-31(23-22-28-15-8-5-9-16-28)35(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-13,15-20,22-23,31H,14,21,24-27H2,1-4H3/b23-22-/t31-/m0/s1
InChIKeyJLRCDNBLSACYNR-CXZHOCLDSA-N
MW526.72 g/mol
LogP7.53
Rot. Bonds11

About [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101001516) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101001516
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Name[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C\c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H42N2O3/c1-33(2)27-39-34(3,4)36(33)32(37)38-24-14-21-31(23-22-28-15-8-5-9-16-28)35(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-13,15-20,22-23,31H,14,21,24-27H2,1-4H3/b23-22-/t31-/m0/s1
InChIKeyJLRCDNBLSACYNR-CXZHOCLDSA-N
XLogP7.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
5-(4-Benzhydryl-piperazin-1-ylmethyl)-3-tert-butyl-oxazolidin-2-one
CID 76072442
(R)-3-(4-((cyclohexyl(methyl)amino)methyl)benzyl)-5-methyloxazolidin-2-one
CID 44591685
Kfjhdoczcbpxqe-nvqxnpdnsa-
CID 21673038
Kfjhdoczcbpxqe-bkmjkugqsa-
CID 21673039
Mzquumuimbarde-lzmoypexsa-
CID 21673057
Jglqlanqixuqod-rdgatrhjsa-
CID 23243584
2-(Dibenzylamino)ethyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11036712
3-(Dibenzylamino)propyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11058677
[(1S)-2-(dibenzylamino)-1-trimethylsilylethyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 14945794

Frequently Asked Questions

What is the IUPAC name of [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 101001516) is [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)OCCC[C@@H](/C=C\c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JLRCDNBLSACYNR-CXZHOCLDSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-33(2)27-39-34(3,4)36(33)32(37)38-24-14-21-31(23-22-28-15-8-5-9-16-28)35(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-13,15-20,22-23,31H,14,21,24-27H2,1-4H3/b23-22-/t31-/m0/s1.
What are the key properties of [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 526.72 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101001516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).