2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone

C16H24N2O2 — CID 116565581

IUPAC2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(C(=O)CN2CCCNCC2)c1
InChIInChI=1S/C16H24N2O2/c1-13(2)20-15-6-3-5-14(11-15)16(19)12-18-9-4-7-17-8-10-18/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3
InChIKeyMQEGAJSWULSBFT-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.95
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone

2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 116565581) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone
PubChem CID116565581
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(C(=O)CN2CCCNCC2)c1
InChIInChI=1S/C16H24N2O2/c1-13(2)20-15-6-3-5-14(11-15)16(19)12-18-9-4-7-17-8-10-18/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3
InChIKeyMQEGAJSWULSBFT-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperazin-1-yl-1-(4-propan-2-yloxyphenyl)ethanone
CID 82263317
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
3-piperidin-3-yl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116594401
2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone
CID 116565638
1-(4-hydroxy-3-propan-2-ylphenyl)-2-piperazin-1-ylethanone
CID 82265834
1-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanone
CID 119400816
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
3-piperidin-2-yl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 116563717
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
(3-propan-2-yloxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568364
4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone (CID 116565581) is 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(C(=O)CN2CCCNCC2)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is MQEGAJSWULSBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2)20-15-6-3-5-14(11-15)16(19)12-18-9-4-7-17-8-10-18/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone?
2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 116565581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).