3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid

C14H29N3O2 — CID 63634896

IUPAC3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CN1CCN(C)C(CC)C1)C(=O)O
InChIInChI=1S/C14H29N3O2/c1-5-7-15-14(3,13(18)19)11-17-9-8-16(4)12(6-2)10-17/h12,15H,5-11H2,1-4H3,(H,18,19)
InChIKeyYDSOIBKVXZDOQV-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.86
Rot. Bonds7

About 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid

3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid (PubChem CID 63634896) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid
PubChem CID63634896
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CN1CCN(C)C(CC)C1)C(=O)O
InChIInChI=1S/C14H29N3O2/c1-5-7-15-14(3,13(18)19)11-17-9-8-16(4)12(6-2)10-17/h12,15H,5-11H2,1-4H3,(H,18,19)
InChIKeyYDSOIBKVXZDOQV-UHFFFAOYSA-N
XLogP0.86
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(ethylamino)-3-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropanoate
CID 55217174
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid
CID 63150742
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63635256
2-(cyclopropylamino)-4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutanoic acid
CID 63635258
5-(3,4-dimethylpiperazin-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 63635242
2-(ethylamino)-3-(3-ethyl-4-methylpiperazin-1-yl)-2-methylpropan-1-ol
CID 64787073
methyl 3-(3-ethyl-4-methylpiperazin-1-yl)-2-(propylamino)propanoate
CID 63633851
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-methylpentan-1-amine
CID 63621256
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(methylamino)propanenitrile
CID 63634175
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbutan-2-ol
CID 79360842
4-(2-ethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 64726316
methyl 2-methyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(propylamino)propanoate
CID 79163895

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid (CID 63634896) is 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CN1CCN(C)C(CC)C1)C(=O)O.
What is the InChIKey of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is YDSOIBKVXZDOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-5-7-15-14(3,13(18)19)11-17-9-8-16(4)12(6-2)10-17/h12,15H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid?
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 271.40 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 63634896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).