1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone

C20H31N5O2 — CID 119114739

IUPAC1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2ccc(CCNC3=NCCCN3)cc2)CC1
InChIInChI=1S/C20H31N5O2/c1-17(26)25-13-11-24(12-14-25)15-16-27-19-5-3-18(4-6-19)7-10-23-20-21-8-2-9-22-20/h3-6H,2,7-16H2,1H3,(H2,21,22,23)
InChIKeyKZUSVDCREZKWTB-UHFFFAOYSA-N
MW373.50 g/mol
LogP0.71
Rot. Bonds7

About 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 119114739) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
PubChem CID119114739
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2ccc(CCNC3=NCCCN3)cc2)CC1
InChIInChI=1S/C20H31N5O2/c1-17(26)25-13-11-24(12-14-25)15-16-27-19-5-3-18(4-6-19)7-10-23-20-21-8-2-9-22-20/h3-6H,2,7-16H2,1H3,(H2,21,22,23)
InChIKeyKZUSVDCREZKWTB-UHFFFAOYSA-N
XLogP0.71
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914117
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241763
N-[3-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]acetamide;hydroiodide
CID 119115387
(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 59042636
ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
CID 86586121
4-oxo-4-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethylamino]butanoic acid
CID 20986229
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 59354971

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone (CID 119114739) is 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2ccc(CCNC3=NCCCN3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is KZUSVDCREZKWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-17(26)25-13-11-24(12-14-25)15-16-27-19-5-3-18(4-6-19)7-10-23-20-21-8-2-9-22-20/h3-6H,2,7-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 373.50 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 119114739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).