4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide

C25H39N5O3 — CID 165055245

IUPAC4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide
SMILESC=C1C=CC(=O)N1CCNC(=O)CCCc1cn(CCCCC(CC(C)(C)C)C(C)=O)nn1
InChIInChI=1S/C25H39N5O3/c1-19-12-13-24(33)30(19)16-14-26-23(32)11-8-10-22-18-29(28-27-22)15-7-6-9-21(20(2)31)17-25(3,4)5/h12-13,18,21H,1,6-11,14-17H2,2-5H3,(H,26,32)
InChIKeyARFNLJZHKMTMDN-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.44
Rot. Bonds14

About 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide

4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide (PubChem CID 165055245) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide
PubChem CID165055245
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide
SMILESC=C1C=CC(=O)N1CCNC(=O)CCCc1cn(CCCCC(CC(C)(C)C)C(C)=O)nn1
InChIInChI=1S/C25H39N5O3/c1-19-12-13-24(33)30(19)16-14-26-23(32)11-8-10-22-18-29(28-27-22)15-7-6-9-21(20(2)31)17-25(3,4)5/h12-13,18,21H,1,6-11,14-17H2,2-5H3,(H,26,32)
InChIKeyARFNLJZHKMTMDN-UHFFFAOYSA-N
XLogP3.44
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide?
The IUPAC name of 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide (CID 165055245) is 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide.
What is the SMILES notation for 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide?
The canonical SMILES for 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide is C=C1C=CC(=O)N1CCNC(=O)CCCc1cn(CCCCC(CC(C)(C)C)C(C)=O)nn1.
What is the InChIKey of 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide?
The InChIKey is ARFNLJZHKMTMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-19-12-13-24(33)30(19)16-14-26-23(32)11-8-10-22-18-29(28-27-22)15-7-6-9-21(20(2)31)17-25(3,4)5/h12-13,18,21H,1,6-11,14-17H2,2-5H3,(H,26,32).
What are the key properties of 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide?
4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide has a molecular weight of 457.62 g/mol, XLogP of 3.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide is sourced from PubChem (CID 165055245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).