N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide

C25H31N5O3 — CID 67990714

IUPACN-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide
SMILESCC(=O)NC(Cn1cc(COCC(NC(=O)C(C)C)c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-18(2)25(32)27-24(21-12-8-5-9-13-21)17-33-16-22-14-30(29-28-22)15-23(26-19(3)31)20-10-6-4-7-11-20/h4-14,18,23-24H,15-17H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyHZPVFRPJJKADTL-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.19
Rot. Bonds11

About N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide

N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide (PubChem CID 67990714) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide
PubChem CID67990714
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide
SMILESCC(=O)NC(Cn1cc(COCC(NC(=O)C(C)C)c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-18(2)25(32)27-24(21-12-8-5-9-13-21)17-33-16-22-14-30(29-28-22)15-23(26-19(3)31)20-10-6-4-7-11-20/h4-14,18,23-24H,15-17H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyHZPVFRPJJKADTL-UHFFFAOYSA-N
XLogP3.19
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide (CID 67990714) is N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide is CC(=O)NC(Cn1cc(COCC(NC(=O)C(C)C)c2ccccc2)nn1)c1ccccc1.
What is the InChIKey of N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide?
The InChIKey is HZPVFRPJJKADTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18(2)25(32)27-24(21-12-8-5-9-13-21)17-33-16-22-14-30(29-28-22)15-23(26-19(3)31)20-10-6-4-7-11-20/h4-14,18,23-24H,15-17H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide?
N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide has a molecular weight of 449.56 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-acetamido-2-phenylethyl)triazol-4-yl]methoxy]-1-phenylethyl]-2-methylpropanamide is sourced from PubChem (CID 67990714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).