N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

C23H23N3O2 — CID 90429581

IUPACN-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C23H23N3O2/c1-17(26-18(2)27)13-21-7-5-19(6-8-21)3-4-20-9-11-23(12-10-20)28-15-22-14-24-16-25-22/h5-12,14,16-17H,13,15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZXNGUEQXGGHNRC-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.46
Rot. Bonds6

About N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429581) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429581
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC NameN-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C23H23N3O2/c1-17(26-18(2)27)13-21-7-5-19(6-8-21)3-4-20-9-11-23(12-10-20)28-15-22-14-24-16-25-22/h5-12,14,16-17H,13,15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZXNGUEQXGGHNRC-UHFFFAOYSA-N
XLogP3.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (CID 90429581) is N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCc3cnc[nH]3)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is ZXNGUEQXGGHNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-17(26-18(2)27)13-21-7-5-19(6-8-21)3-4-20-9-11-23(12-10-20)28-15-22-14-24-16-25-22/h5-12,14,16-17H,13,15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 373.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[4-(1H-imidazol-5-ylmethoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).