N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide

C24H37NO3Si — CID 11315994

IUPACN-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide
SMILESC=C/C(C)=C/[C@H](CO[Si](C)(C)C(C)(C)C)ON(Cc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C24H37NO3Si/c1-10-20(4)16-22(18-27-29(8,9)24(5,6)7)28-25(23(26)19(2)3)17-21-14-12-11-13-15-21/h10-16,22H,1-2,17-18H2,3-9H3/b20-16+/t22-/m1/s1
InChIKeyTXNLBGOCDRJXQK-QMZMWQIVSA-N
MW415.65 g/mol
LogP6.05
Rot. Bonds10

About N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide

N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide (PubChem CID 11315994) has the molecular formula C24H37NO3Si and a molecular weight of 415.65 g/mol. Its IUPAC name is N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide
PubChem CID11315994
Molecular FormulaC24H37NO3Si
Molecular Weight415.65 g/mol
Exact Mass415.25
IUPAC NameN-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide
SMILESC=C/C(C)=C/[C@H](CO[Si](C)(C)C(C)(C)C)ON(Cc1ccccc1)C(=O)C(=C)C
InChIInChI=1S/C24H37NO3Si/c1-10-20(4)16-22(18-27-29(8,9)24(5,6)7)28-25(23(26)19(2)3)17-21-14-12-11-13-15-21/h10-16,22H,1-2,17-18H2,3-9H3/b20-16+/t22-/m1/s1
InChIKeyTXNLBGOCDRJXQK-QMZMWQIVSA-N
XLogP6.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide?
The IUPAC name of N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide (CID 11315994) is N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide.
What is the SMILES notation for N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide?
The canonical SMILES for N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide is C=C/C(C)=C/[C@H](CO[Si](C)(C)C(C)(C)C)ON(Cc1ccccc1)C(=O)C(=C)C.
What is the InChIKey of N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide?
The InChIKey is TXNLBGOCDRJXQK-QMZMWQIVSA-N. The full InChI is InChI=1S/C24H37NO3Si/c1-10-20(4)16-22(18-27-29(8,9)24(5,6)7)28-25(23(26)19(2)3)17-21-14-12-11-13-15-21/h10-16,22H,1-2,17-18H2,3-9H3/b20-16+/t22-/m1/s1.
What are the key properties of N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide?
N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide has a molecular weight of 415.65 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R,3E)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhexa-3,5-dien-2-yl]oxy-2-methylprop-2-enamide is sourced from PubChem (CID 11315994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).