N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide

C35H40N6O3Si — CID 156717897

IUPACN-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C(=O)Nc3nc(CCC(=O)Nc4ccccc4)cn3Cc3ccccc3)c2)cn1
InChIInChI=1S/C35H40N6O3Si/c1-45(2,3)20-19-44-26-41-24-30(22-36-41)28-13-10-14-29(21-28)34(43)39-35-38-32(25-40(35)23-27-11-6-4-7-12-27)17-18-33(42)37-31-15-8-5-9-16-31/h4-16,21-22,24-25H,17-20,23,26H2,1-3H3,(H,37,42)(H,38,39,43)
InChIKeyBCFNQCWIVLTITE-UHFFFAOYSA-N
MW620.83 g/mol
LogP6.93
Rot. Bonds14

About N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide

N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 156717897) has the molecular formula C35H40N6O3Si and a molecular weight of 620.83 g/mol. Its IUPAC name is N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID156717897
Molecular FormulaC35H40N6O3Si
Molecular Weight620.83 g/mol
Exact Mass620.29
IUPAC NameN-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C(=O)Nc3nc(CCC(=O)Nc4ccccc4)cn3Cc3ccccc3)c2)cn1
InChIInChI=1S/C35H40N6O3Si/c1-45(2,3)20-19-44-26-41-24-30(22-36-41)28-13-10-14-29(21-28)34(43)39-35-38-32(25-40(35)23-27-11-6-4-7-12-27)17-18-33(42)37-31-15-8-5-9-16-31/h4-16,21-22,24-25H,17-20,23,26H2,1-3H3,(H,37,42)(H,38,39,43)
InChIKeyBCFNQCWIVLTITE-UHFFFAOYSA-N
XLogP6.93
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-anilino-3-oxopropyl)-1-phenylimidazol-2-yl]-3-[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide
CID 156717829
2-[[4-(3-cyclopropylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140810687
N-[4-(7-hydroxy-4-oxoheptyl)-1-phenylimidazol-2-yl]-3-(1-methylpyrazol-4-yl)benzamide
CID 167602229
2-[1-phenyl-2-[[1-(2-trimethylsilylethoxymethyl)indazole-5-carbonyl]amino]imidazol-4-yl]acetic acid
CID 156717882
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3-phenylpropanamide
CID 163228548
3-[3-[(1-ethylpyrazole-4-carbonyl)amino]phenyl]benzoic acid
CID 167774425
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
N-[4-(3-phenylpropanoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 131905156
1-benzyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazole-4-carboxamide
CID 9324775
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
(3S)-3-(dibenzylamino)-2-phenylmethoxy-N-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]butanamide
CID 140780250
N-[1-phenyl-4-(7-phenylheptyl)imidazol-2-yl]-3-(1H-pyrazol-4-yl)benzamide
CID 167650474

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide (CID 156717897) is N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide is C[Si](C)(C)CCOCn1cc(-c2cccc(C(=O)Nc3nc(CCC(=O)Nc4ccccc4)cn3Cc3ccccc3)c2)cn1.
What is the InChIKey of N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is BCFNQCWIVLTITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3Si/c1-45(2,3)20-19-44-26-41-24-30(22-36-41)28-13-10-14-29(21-28)34(43)39-35-38-32(25-40(35)23-27-11-6-4-7-12-27)17-18-33(42)37-31-15-8-5-9-16-31/h4-16,21-22,24-25H,17-20,23,26H2,1-3H3,(H,37,42)(H,38,39,43).
What are the key properties of N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide?
N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 620.83 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilino-3-oxopropyl)-1-benzylimidazol-2-yl]-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 156717897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).