1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone

C17H30N4O2 — CID 118783020

IUPAC1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone
SMILESCCn1cc(CN(CCOC)CC(=O)N2CCCCCC2)cn1
InChIInChI=1S/C17H30N4O2/c1-3-21-14-16(12-18-21)13-19(10-11-23-2)15-17(22)20-8-6-4-5-7-9-20/h12,14H,3-11,13,15H2,1-2H3
InChIKeyIYRDOVLCCWSRLY-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.75
Rot. Bonds8

About 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone

1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone (PubChem CID 118783020) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone
PubChem CID118783020
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone
SMILESCCn1cc(CN(CCOC)CC(=O)N2CCCCCC2)cn1
InChIInChI=1S/C17H30N4O2/c1-3-21-14-16(12-18-21)13-19(10-11-23-2)15-17(22)20-8-6-4-5-7-9-20/h12,14H,3-11,13,15H2,1-2H3
InChIKeyIYRDOVLCCWSRLY-UHFFFAOYSA-N
XLogP1.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone (CID 118783020) is 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone is CCn1cc(CN(CCOC)CC(=O)N2CCCCCC2)cn1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone?
The InChIKey is IYRDOVLCCWSRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-3-21-14-16(12-18-21)13-19(10-11-23-2)15-17(22)20-8-6-4-5-7-9-20/h12,14H,3-11,13,15H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone?
1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone has a molecular weight of 322.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(1-ethylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]ethanone is sourced from PubChem (CID 118783020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).