1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone

C20H31N3O2 — CID 112539341

IUPAC1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
SMILESCCC1CNCCN1C(C(=O)N1CCCCCC1)c1cccc(O)c1
InChIInChI=1S/C20H31N3O2/c1-2-17-15-21-10-13-23(17)19(16-8-7-9-18(24)14-16)20(25)22-11-5-3-4-6-12-22/h7-9,14,17,19,21,24H,2-6,10-13,15H2,1H3
InChIKeyDQXIBUKYSQIYHA-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.52
Rot. Bonds4

About 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone

1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone (PubChem CID 112539341) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
PubChem CID112539341
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
SMILESCCC1CNCCN1C(C(=O)N1CCCCCC1)c1cccc(O)c1
InChIInChI=1S/C20H31N3O2/c1-2-17-15-21-10-13-23(17)19(16-8-7-9-18(24)14-16)20(25)22-11-5-3-4-6-12-22/h7-9,14,17,19,21,24H,2-6,10-13,15H2,1H3
InChIKeyDQXIBUKYSQIYHA-UHFFFAOYSA-N
XLogP2.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-2-(2-methylpiperazin-1-yl)-1-piperidin-1-ylethanone
CID 83978057
2-(2-ethylpiperazin-1-yl)-1-(4-hydroxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 83978934
2-(3-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83977975
2-(3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83977979
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698
1-(4-hydroxypiperidin-1-yl)-2-(3-methoxyphenyl)-2-(2-methylpiperazin-1-yl)ethanone
CID 112539372
2-(2-methylpiperazin-1-yl)-2-pyridin-2-yl-1-pyrrolidin-1-ylethanone
CID 83980128
3-[2-(dimethylamino)-1-(2-methylpiperazin-1-yl)ethyl]phenol
CID 83977987
2-(2-methylpiperazin-1-yl)-1-pyrrolidin-1-yl-2-thiophen-2-ylethanone
CID 83979354
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
2-[(2R)-2-methylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 82755930

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone (CID 112539341) is 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone is CCC1CNCCN1C(C(=O)N1CCCCCC1)c1cccc(O)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone?
The InChIKey is DQXIBUKYSQIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-2-17-15-21-10-13-23(17)19(16-8-7-9-18(24)14-16)20(25)22-11-5-3-4-6-12-22/h7-9,14,17,19,21,24H,2-6,10-13,15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone?
1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone has a molecular weight of 345.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-ethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 112539341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).