1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate

C22H45N3O3 — CID 153398621

IUPAC1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate
SMILESCCOC1CC(OC2CCN(C(C)C(C)(C)N3CCN(CC)CC3)CC2)C1.O
InChIInChI=1S/C22H43N3O2.H2O/c1-6-23-12-14-25(15-13-23)22(4,5)18(3)24-10-8-19(9-11-24)27-21-16-20(17-21)26-7-2;/h18-21H,6-17H2,1-5H3;1H2
InChIKeyIAULMWFDJGWWRH-UHFFFAOYSA-N
MW399.62 g/mol
LogP2.01
Rot. Bonds8

About 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate

1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate (PubChem CID 153398621) has the molecular formula C22H45N3O3 and a molecular weight of 399.62 g/mol. Its IUPAC name is 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate.

Molecular Properties

Compound Name1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate
PubChem CID153398621
Molecular FormulaC22H45N3O3
Molecular Weight399.62 g/mol
Exact Mass399.35
IUPAC Name1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate
SMILESCCOC1CC(OC2CCN(C(C)C(C)(C)N3CCN(CC)CC3)CC2)C1.O
InChIInChI=1S/C22H43N3O2.H2O/c1-6-23-12-14-25(15-13-23)22(4,5)18(3)24-10-8-19(9-11-24)27-21-16-20(17-21)26-7-2;/h18-21H,6-17H2,1-5H3;1H2
InChIKeyIAULMWFDJGWWRH-UHFFFAOYSA-N
XLogP2.01
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-(1-ethylpiperidin-4-yl)oxycyclobutan-1-amine
CID 146179275
3-(4-ethylpiperazin-1-yl)-3-methylbutan-2-amine
CID 134184518
3-(4-ethoxycyclohexyl)oxy-1-ethylazetidine
CID 171638982
2-amino-4-(4-ethoxypiperidin-1-yl)-2-methylpentanenitrile
CID 64727482
3-(1-ethylpiperidin-4-yl)oxycyclopentan-1-ol
CID 165137368
1-tert-butyl-4-[[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperazine
CID 153436977
1-ethyl-4-[2-(1-propan-2-ylpiperidin-4-yl)oxyethyl]piperazine
CID 155702560
1-ethyl-4-[[3-(1-methylpiperidin-4-yl)oxycyclobutyl]methyl]piperazine
CID 171641465
4-cyclobutyloxy-1-ethylpiperidine;ethane
CID 176982865
1-ethyl-4-[[4-(1-methylpiperidin-4-yl)oxycyclohexyl]methyl]piperazine
CID 171641415
4-ethoxy-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 171070473
4-(4-ethoxypiperidin-1-yl)pentan-2-amine
CID 64707608

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate?
The IUPAC name of 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate (CID 153398621) is 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate.
What is the SMILES notation for 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate?
The canonical SMILES for 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate is CCOC1CC(OC2CCN(C(C)C(C)(C)N3CCN(CC)CC3)CC2)C1.O.
What is the InChIKey of 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate?
The InChIKey is IAULMWFDJGWWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O2.H2O/c1-6-23-12-14-25(15-13-23)22(4,5)18(3)24-10-8-19(9-11-24)27-21-16-20(17-21)26-7-2;/h18-21H,6-17H2,1-5H3;1H2.
What are the key properties of 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate?
1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate has a molecular weight of 399.62 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-ethoxycyclobutyl)oxypiperidin-1-yl]-2-methylbutan-2-yl]-4-ethylpiperazine;hydrate is sourced from PubChem (CID 153398621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).