N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline

C32H43N3O2Si — CID 164846653

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline
SMILES[C-]#[N+]C1(c2ccc(N(CCCCO[Si](C)(C)C(C)(C)C)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
InChIInChI=1S/C32H43N3O2Si/c1-23-12-13-26(30-24(2)34-37-25(30)3)22-29(23)35(20-10-11-21-36-38(8,9)31(4,5)6)28-16-14-27(15-17-28)32(33-7)18-19-32/h12-17,22H,10-11,18-21H2,1-6,8-9H3
InChIKeyQRNODFSGLSYGLZ-UHFFFAOYSA-N
MW529.80 g/mol
LogP9.12
Rot. Bonds10

About N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline

N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline (PubChem CID 164846653) has the molecular formula C32H43N3O2Si and a molecular weight of 529.80 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline
PubChem CID164846653
Molecular FormulaC32H43N3O2Si
Molecular Weight529.80 g/mol
Exact Mass529.31
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline
SMILES[C-]#[N+]C1(c2ccc(N(CCCCO[Si](C)(C)C(C)(C)C)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1
InChIInChI=1S/C32H43N3O2Si/c1-23-12-13-26(30-24(2)34-37-25(30)3)22-29(23)35(20-10-11-21-36-38(8,9)31(4,5)6)28-16-14-27(15-17-28)32(33-7)18-19-32/h12-17,22H,10-11,18-21H2,1-6,8-9H3
InChIKeyQRNODFSGLSYGLZ-UHFFFAOYSA-N
XLogP9.12
TPSA42.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.80
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline 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-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline (CID 164846653) is N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline is [C-]#[N+]C1(c2ccc(N(CCCCO[Si](C)(C)C(C)(C)C)c3cc(-c4c(C)noc4C)ccc3C)cc2)CC1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline?
The InChIKey is QRNODFSGLSYGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O2Si/c1-23-12-13-26(30-24(2)34-37-25(30)3)22-29(23)35(20-10-11-21-36-38(8,9)31(4,5)6)28-16-14-27(15-17-28)32(33-7)18-19-32/h12-17,22H,10-11,18-21H2,1-6,8-9H3.
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline?
N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline has a molecular weight of 529.80 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline is sourced from PubChem (CID 164846653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).