1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

C21H29N5O3 — CID 24790729

IUPAC1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
SMILESCCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1
InChIInChI=1S/C21H29N5O3/c1-3-11-26-15-23-24-19(26)13-22-21(28)17-6-9-20(27)25(14-17)12-10-16-4-7-18(29-2)8-5-16/h4-5,7-8,15,17H,3,6,9-14H2,1-2H3,(H,22,28)
InChIKeySKGROKKWVBBZHC-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.79
Rot. Bonds9

About 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide (PubChem CID 24790729) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
PubChem CID24790729
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
SMILESCCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1
InChIInChI=1S/C21H29N5O3/c1-3-11-26-15-23-24-19(26)13-22-21(28)17-6-9-20(27)25(14-17)12-10-16-4-7-18(29-2)8-5-16/h4-5,7-8,15,17H,3,6,9-14H2,1-2H3,(H,22,28)
InChIKeySKGROKKWVBBZHC-UHFFFAOYSA-N
XLogP1.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide (CID 24790729) is 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide is CCCn1cnnc1CNC(=O)C1CCC(=O)N(CCc2ccc(OC)cc2)C1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
The InChIKey is SKGROKKWVBBZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-11-26-15-23-24-19(26)13-22-21(28)17-6-9-20(27)25(14-17)12-10-16-4-7-18(29-2)8-5-16/h4-5,7-8,15,17H,3,6,9-14H2,1-2H3,(H,22,28).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide?
1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24790729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).