methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate

C15H31N3O2 — CID 63054877

IUPACmethyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate
SMILESCCNC(CCN1CCN(C(C)CC)CC1)C(=O)OC
InChIInChI=1S/C15H31N3O2/c1-5-13(3)18-11-9-17(10-12-18)8-7-14(16-6-2)15(19)20-4/h13-14,16H,5-12H2,1-4H3
InChIKeyWGIUAMSGOLUTJO-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.94
Rot. Bonds8

About methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate

methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate (PubChem CID 63054877) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate
PubChem CID63054877
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Namemethyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate
SMILESCCNC(CCN1CCN(C(C)CC)CC1)C(=O)OC
InChIInChI=1S/C15H31N3O2/c1-5-13(3)18-11-9-17(10-12-18)8-7-14(16-6-2)15(19)20-4/h13-14,16H,5-12H2,1-4H3
InChIKeyWGIUAMSGOLUTJO-UHFFFAOYSA-N
XLogP0.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate (CID 63054877) is methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate is CCNC(CCN1CCN(C(C)CC)CC1)C(=O)OC.
What is the InChIKey of methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate?
The InChIKey is WGIUAMSGOLUTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-13(3)18-11-9-17(10-12-18)8-7-14(16-6-2)15(19)20-4/h13-14,16H,5-12H2,1-4H3.
What are the key properties of methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate?
methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate has a molecular weight of 285.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butan-2-ylpiperazin-1-yl)-2-(ethylamino)butanoate is sourced from PubChem (CID 63054877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).