4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid

C15H31N3O2 — CID 63635256

IUPAC4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCCC1CN(CCC(C)(NC(C)C)C(=O)O)CCN1C
InChIInChI=1S/C15H31N3O2/c1-6-13-11-18(10-9-17(13)5)8-7-15(4,14(19)20)16-12(2)3/h12-13,16H,6-11H2,1-5H3,(H,19,20)
InChIKeyNKCQZKRRVAOQOG-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.24
Rot. Bonds7

About 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid

4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid (PubChem CID 63635256) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
PubChem CID63635256
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
SMILESCCC1CN(CCC(C)(NC(C)C)C(=O)O)CCN1C
InChIInChI=1S/C15H31N3O2/c1-6-13-11-18(10-9-17(13)5)8-7-15(4,14(19)20)16-12(2)3/h12-13,16H,6-11H2,1-5H3,(H,19,20)
InChIKeyNKCQZKRRVAOQOG-UHFFFAOYSA-N
XLogP1.24
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid (CID 63635256) is 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid is CCC1CN(CCC(C)(NC(C)C)C(=O)O)CCN1C.
What is the InChIKey of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
The InChIKey is NKCQZKRRVAOQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-6-13-11-18(10-9-17(13)5)8-7-15(4,14(19)20)16-12(2)3/h12-13,16H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid?
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid has a molecular weight of 285.43 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63635256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).