1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone

C17H26N2O2 — CID 6464623

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-14(2)15-7-4-5-8-16(15)21-13-17(20)19-10-6-9-18(3)11-12-19/h4-5,7-8,14H,6,9-13H2,1-3H3
InChIKeyBUSGAXXQIWGHNB-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 6464623) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
PubChem CID6464623
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-14(2)15-7-4-5-8-16(15)21-13-17(20)19-10-6-9-18(3)11-12-19/h4-5,7-8,14H,6,9-13H2,1-3H3
InChIKeyBUSGAXXQIWGHNB-UHFFFAOYSA-N
XLogP2.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone (CID 6464623) is 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone is CC(C)c1ccccc1OCC(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The InChIKey is BUSGAXXQIWGHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)15-7-4-5-8-16(15)21-13-17(20)19-10-6-9-18(3)11-12-19/h4-5,7-8,14H,6,9-13H2,1-3H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 6464623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).