N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide

C17H28N4O2 — CID 91919444

IUPACN,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)C1(C)CCCCC(=O)N1
InChIInChI=1S/C17H28N4O2/c1-12-14(13(2)21(5)19-12)9-11-20(4)16(23)17(3)10-7-6-8-15(22)18-17/h6-11H2,1-5H3,(H,18,22)
InChIKeyAWAIFTZJTPJZEQ-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.49
Rot. Bonds4

About N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide

N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide (PubChem CID 91919444) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide
PubChem CID91919444
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)C1(C)CCCCC(=O)N1
InChIInChI=1S/C17H28N4O2/c1-12-14(13(2)21(5)19-12)9-11-20(4)16(23)17(3)10-7-6-8-15(22)18-17/h6-11H2,1-5H3,(H,18,22)
InChIKeyAWAIFTZJTPJZEQ-UHFFFAOYSA-N
XLogP1.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide?
The IUPAC name of N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide (CID 91919444) is N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide.
What is the SMILES notation for N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide?
The canonical SMILES for N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide is Cc1nn(C)c(C)c1CCN(C)C(=O)C1(C)CCCCC(=O)N1.
What is the InChIKey of N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide?
The InChIKey is AWAIFTZJTPJZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-12-14(13(2)21(5)19-12)9-11-20(4)16(23)17(3)10-7-6-8-15(22)18-17/h6-11H2,1-5H3,(H,18,22).
What are the key properties of N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide?
N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-7-oxo-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]azepane-2-carboxamide is sourced from PubChem (CID 91919444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).