(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal

C22H35NO4Si — CID 135063070

IUPAC(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal
SMILESCN(Cc1ccccc1)C(/C(=C\C=O)OCC[Si](C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H35NO4Si/c1-22(2)26-17-20(27-22)21(23(3)16-18-10-8-7-9-11-18)19(12-13-24)25-14-15-28(4,5)6/h7-13,20-21H,14-17H2,1-6H3/b19-12+/t20-,21?/m1/s1
InChIKeyKPGZJAWJKZBVNQ-MYPRBUQHSA-N
MW405.61 g/mol
LogP4.08
Rot. Bonds10

About (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal

(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal (PubChem CID 135063070) has the molecular formula C22H35NO4Si and a molecular weight of 405.61 g/mol. Its IUPAC name is (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal.

Molecular Properties

Compound Name(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal
PubChem CID135063070
Molecular FormulaC22H35NO4Si
Molecular Weight405.61 g/mol
Exact Mass405.23
IUPAC Name(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal
SMILESCN(Cc1ccccc1)C(/C(=C\C=O)OCC[Si](C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H35NO4Si/c1-22(2)26-17-20(27-22)21(23(3)16-18-10-8-7-9-11-18)19(12-13-24)25-14-15-28(4,5)6/h7-13,20-21H,14-17H2,1-6H3/b19-12+/t20-,21?/m1/s1
InChIKeyKPGZJAWJKZBVNQ-MYPRBUQHSA-N
XLogP4.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-amine
CID 66573043
2-[[2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 72752641
2-[[(3S)-2-benzyl-3-[(4S)-2-ethenyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 101907353
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
(Z,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enal
CID 134836022
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
(E,4S)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836025
(E,4S,5S)-4-[benzyl(methyl)amino]-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxypent-2-enal
CID 134836303
2-[[(3S)-2-benzyl-3-[(4S)-2-but-3-enyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 135026523
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-ethoxyprop-2-en-1-amine
CID 135062071

Frequently Asked Questions

What is the IUPAC name of (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal?
The IUPAC name of (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal (CID 135063070) is (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal.
What is the SMILES notation for (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal?
The canonical SMILES for (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal is CN(Cc1ccccc1)C(/C(=C\C=O)OCC[Si](C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal?
The InChIKey is KPGZJAWJKZBVNQ-MYPRBUQHSA-N. The full InChI is InChI=1S/C22H35NO4Si/c1-22(2)26-17-20(27-22)21(23(3)16-18-10-8-7-9-11-18)19(12-13-24)25-14-15-28(4,5)6/h7-13,20-21H,14-17H2,1-6H3/b19-12+/t20-,21?/m1/s1.
What are the key properties of (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal?
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal has a molecular weight of 405.61 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2-trimethylsilylethoxy)but-2-enal is sourced from PubChem (CID 135063070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).