lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate

C26H36LiNO2 — CID 140586958

IUPAClithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate
SMILESCCCC[C@@H](/C=C(\[O-])OC(C)(C)C)N(Cc1ccccc1)C(C)c1ccccc1.[Li+]
InChIInChI=1S/C26H37NO2.Li/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;/h8-17,19,21,24,28H,6-7,18,20H2,1-5H3;/q;+1/p-1/b25-19+;/t21?,24-;/m0./s1
InChIKeyOMXSFNORUIDTRR-WYSMWGGASA-M
MW401.52 g/mol
LogP2.83
Rot. Bonds10

About lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate

lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate (PubChem CID 140586958) has the molecular formula C26H36LiNO2 and a molecular weight of 401.52 g/mol. Its IUPAC name is lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate.

Molecular Properties

Compound Namelithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate
PubChem CID140586958
Molecular FormulaC26H36LiNO2
Molecular Weight401.52 g/mol
Exact Mass401.29
IUPAC Namelithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate
SMILESCCCC[C@@H](/C=C(\[O-])OC(C)(C)C)N(Cc1ccccc1)C(C)c1ccccc1.[Li+]
InChIInChI=1S/C26H37NO2.Li/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;/h8-17,19,21,24,28H,6-7,18,20H2,1-5H3;/q;+1/p-1/b25-19+;/t21?,24-;/m0./s1
InChIKeyOMXSFNORUIDTRR-WYSMWGGASA-M
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-1,1-dimethoxymethanamine
CID 11129415
(S)-N-Benzyl-N-(methoxymethyl)-1-phenylethan-1-amine
CID 59522916
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl N-[(E)-1,3-diphenylprop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 101707977
lithium (E,3R)-3-[benzyl(trimethylsilyl)amino]-1-[(2-methylpropan-2-yl)oxy]but-1-en-1-olate
CID 102252105
tert-butyl N-benzyl-N-[(1S)-1-phenylethyl]carbamate
CID 134870870
lithium (E)-3-[benzyl(prop-2-enyl)amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-olate
CID 134974264
tert-butyl 3-[bis[(1R)-1-phenylethyl]amino]butanoate
CID 135005987
(2R)-1-benzyl-2-(4-methoxybut-3-enyl)piperidine
CID 135013943
dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate
CID 135048166
tert-butyl N-benzyl-N-(1-phenylbuta-2,3-dien-2-yl)carbamate
CID 135064816
tert-butyl N-[(2-iodophenyl)methyl]-N-[(Z,2S)-1-phenylpent-3-en-2-yl]carbamate
CID 135076256

Frequently Asked Questions

What is the IUPAC name of lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate?
The IUPAC name of lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate (CID 140586958) is lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate.
What is the SMILES notation for lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate?
The canonical SMILES for lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate is CCCC[C@@H](/C=C(\[O-])OC(C)(C)C)N(Cc1ccccc1)C(C)c1ccccc1.[Li+].
What is the InChIKey of lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate?
The InChIKey is OMXSFNORUIDTRR-WYSMWGGASA-M. The full InChI is InChI=1S/C26H37NO2.Li/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;/h8-17,19,21,24,28H,6-7,18,20H2,1-5H3;/q;+1/p-1/b25-19+;/t21?,24-;/m0./s1.
What are the key properties of lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate?
lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate has a molecular weight of 401.52 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E,3S)-3-[benzyl(1-phenylethyl)amino]-1-[(2-methylpropan-2-yl)oxy]hept-1-en-1-olate is sourced from PubChem (CID 140586958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).