N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide

C25H25N5O3 — CID 46948540

IUPACN-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide
SMILESCC(=O)NCCNC(=O)Cn1nnc(-c2ccccc2)c1COc1ccc2ccccc2c1
InChIInChI=1S/C25H25N5O3/c1-18(31)26-13-14-27-24(32)16-30-23(25(28-29-30)20-8-3-2-4-9-20)17-33-22-12-11-19-7-5-6-10-21(19)15-22/h2-12,15H,13-14,16-17H2,1H3,(H,26,31)(H,27,32)
InChIKeyNZNLKPKBFHSAPL-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.93
Rot. Bonds9

About N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide

N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide (PubChem CID 46948540) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide
PubChem CID46948540
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide
SMILESCC(=O)NCCNC(=O)Cn1nnc(-c2ccccc2)c1COc1ccc2ccccc2c1
InChIInChI=1S/C25H25N5O3/c1-18(31)26-13-14-27-24(32)16-30-23(25(28-29-30)20-8-3-2-4-9-20)17-33-22-12-11-19-7-5-6-10-21(19)15-22/h2-12,15H,13-14,16-17H2,1H3,(H,26,31)(H,27,32)
InChIKeyNZNLKPKBFHSAPL-UHFFFAOYSA-N
XLogP2.93
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide (CID 46948540) is N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide is CC(=O)NCCNC(=O)Cn1nnc(-c2ccccc2)c1COc1ccc2ccccc2c1.
What is the InChIKey of N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide?
The InChIKey is NZNLKPKBFHSAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-18(31)26-13-14-27-24(32)16-30-23(25(28-29-30)20-8-3-2-4-9-20)17-33-22-12-11-19-7-5-6-10-21(19)15-22/h2-12,15H,13-14,16-17H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide?
N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide has a molecular weight of 443.51 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[5-(naphthalen-2-yloxymethyl)-4-phenyltriazol-1-yl]acetamide is sourced from PubChem (CID 46948540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).